(3S)-4-(5-bromoindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(7-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-phenylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one

C187H167BrF7IN18O20 — CID 158753971

IUPAC(3S)-4-(5-bromoindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(7-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-phenylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CO[C@@](C)(Cn2ccc3cc(F)ccc32)C(=O)Cc2ccc([N+]#[C-])c(C)c2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3c(F)cccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(-c4ccccc4)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(Br)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(I)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc([N+](=O)[O-])ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3ccc(F)cc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cccc(F)c32)cc1C
InChIInChI=1S/C34H32FN3O4.C27H24N2O2.C21H19BrN2O2.C21H16F3N3O4.3C21H19FN2O2.C21H19IN2O2/c1-22-15-24(7-10-28(22)36-5)17-31(39)33(3,41)21-42-34(4,20-38-14-13-26-19-27(35)9-12-30(26)38)32(40)18-25-8-11-29(37-6)23(2)16-25;1-19-15-20(9-11-24(19)28-3)16-26(30)27(2,31)18-29-14-13-23-17-22(10-12-25(23)29)21-7-5-4-6-8-21;1-14-10-15(4-6-18(14)23-3)11-20(25)21(2,26)13-24-9-8-16-12-17(22)5-7-19(16)24;1-20(29,12-26-8-7-14-11-15(27(30)31)4-6-18(14)26)19(28)10-13-3-5-17(25-2)16(9-13)21(22,23)24;1-14-10-15(4-7-18(14)23-3)11-20(25)21(2,26)13-24-9-8-16-5-6-17(22)12-19(16)24;1-14-11-15(7-8-18(14)23-3)12-20(25)21(2,26)13-24-10-9-16-17(22)5-4-6-19(16)24;1-14-11-15(7-8-18(14)23-3)12-19(25)21(2,26)13-24-10-9-16-5-4-6-17(22)20(16)24;1-14-10-15(4-6-18(14)23-3)11-20(25)21(2,26)13-24-9-8-16-12-17(22)5-7-19(16)24/h7-16,19,41H,17-18,20-21H2,1-4H3;4-15,17,31H,16,18H2,1-2H3;4-10,12,26H,11,13H2,1-2H3;3-9,11,29H,10,12H2,1H3;4-10,12,26H,11,13H2,1-2H3;2*4-11,26H,12-13H2,1-2H3;4-10,12,26H,11,13H2,1-2H3/t33-,34-;27-;21-;20-;4*21-/m00000000/s1
InChIKeyINVFNKYGJNNJLS-DMEDHJAOSA-N
MW3326.29 g/mol
LogP39.16
Rot. Bonds48

About (3S)-4-(5-bromoindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(7-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-phenylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one

(3S)-4-(5-bromoindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(7-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-phenylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one (PubChem CID 158753971) has the molecular formula C187H167BrF7IN18O20 and a molecular weight of 3326.29 g/mol. Its IUPAC name is (3S)-4-(5-bromoindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(7-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-phenylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one.

Molecular Properties

Compound Name(3S)-4-(5-bromoindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(7-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-phenylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one
PubChem CID158753971
Molecular FormulaC187H167BrF7IN18O20
Molecular Weight3326.29 g/mol
Exact Mass3323.07
IUPAC Name(3S)-4-(5-bromoindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(7-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-phenylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CO[C@@](C)(Cn2ccc3cc(F)ccc32)C(=O)Cc2ccc([N+]#[C-])c(C)c2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3c(F)cccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(-c4ccccc4)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(Br)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(I)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc([N+](=O)[O-])ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3ccc(F)cc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cccc(F)c32)cc1C
InChIInChI=1S/C34H32FN3O4.C27H24N2O2.C21H19BrN2O2.C21H16F3N3O4.3C21H19FN2O2.C21H19IN2O2/c1-22-15-24(7-10-28(22)36-5)17-31(39)33(3,41)21-42-34(4,20-38-14-13-26-19-27(35)9-12-30(26)38)32(40)18-25-8-11-29(37-6)23(2)16-25;1-19-15-20(9-11-24(19)28-3)16-26(30)27(2,31)18-29-14-13-23-17-22(10-12-25(23)29)21-7-5-4-6-8-21;1-14-10-15(4-6-18(14)23-3)11-20(25)21(2,26)13-24-9-8-16-12-17(22)5-7-19(16)24;1-20(29,12-26-8-7-14-11-15(27(30)31)4-6-18(14)26)19(28)10-13-3-5-17(25-2)16(9-13)21(22,23)24;1-14-10-15(4-7-18(14)23-3)11-20(25)21(2,26)13-24-9-8-16-5-6-17(22)12-19(16)24;1-14-11-15(7-8-18(14)23-3)12-20(25)21(2,26)13-24-10-9-16-17(22)5-4-6-19(16)24;1-14-11-15(7-8-18(14)23-3)12-19(25)21(2,26)13-24-10-9-16-5-4-6-17(22)20(16)24;1-14-10-15(4-6-18(14)23-3)11-20(25)21(2,26)13-24-9-8-16-12-17(22)5-7-19(16)24/h7-16,19,41H,17-18,20-21H2,1-4H3;4-15,17,31H,16,18H2,1-2H3;4-10,12,26H,11,13H2,1-2H3;3-9,11,29H,10,12H2,1H3;4-10,12,26H,11,13H2,1-2H3;2*4-11,26H,12-13H2,1-2H3;4-10,12,26H,11,13H2,1-2H3/t33-,34-;27-;21-;20-;4*21-/m00000000/s1
InChIKeyINVFNKYGJNNJLS-DMEDHJAOSA-N
XLogP39.16
TPSA446.52 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds48
Heavy Atoms234
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003326.29
LogP ≤ 539.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Analyze (3S)-4-(5-bromoindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(7-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-phenylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(trifluoromethyl)indol-1-yl]butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one
CID 157914049
(3S)-4-(5-chloroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(trifluoromethyl)indol-1-yl]butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one
CID 158509733
(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;tetrakis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one);(3S)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one
CID 159546988
(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylindol-1-yl)butan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one);(3S)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one
CID 159897645
(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(7-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylindol-1-yl)butan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one);(3S)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one
CID 160141487
(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(7-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-indol-1-yl-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylindol-1-yl)butan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one);(3S)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one
CID 160272291
(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylindol-1-yl)butan-2-one;tetrakis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one);(3S)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one
CID 160347322
(3S)-4-(5-chloroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(trifluoromethyl)indol-1-yl]butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one
CID 160801310
(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylindol-1-yl)butan-2-one;bis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one);(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylindol-1-yl)butan-2-one;(3S)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one
CID 160926462
(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(7-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylindol-1-yl)butan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one);(3S)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one;methane
CID 161257130
(3S)-4-(5-bromoindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(trifluoromethyl)indol-1-yl]butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one
CID 161446988
tetrakis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one);(3S)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one
CID 161904654

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(5-bromoindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(7-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-phenylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one?
The IUPAC name of (3S)-4-(5-bromoindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(7-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-phenylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one (CID 158753971) is (3S)-4-(5-bromoindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(7-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-phenylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one.
What is the SMILES notation for (3S)-4-(5-bromoindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(7-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-phenylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one?
The canonical SMILES for (3S)-4-(5-bromoindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(7-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-phenylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CO[C@@](C)(Cn2ccc3cc(F)ccc32)C(=O)Cc2ccc([N+]#[C-])c(C)c2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3c(F)cccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(-c4ccccc4)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(Br)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(I)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc([N+](=O)[O-])ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3ccc(F)cc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cccc(F)c32)cc1C.
What is the InChIKey of (3S)-4-(5-bromoindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(7-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-phenylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one?
The InChIKey is INVFNKYGJNNJLS-DMEDHJAOSA-N. The full InChI is InChI=1S/C34H32FN3O4.C27H24N2O2.C21H19BrN2O2.C21H16F3N3O4.3C21H19FN2O2.C21H19IN2O2/c1-22-15-24(7-10-28(22)36-5)17-31(39)33(3,41)21-42-34(4,20-38-14-13-26-19-27(35)9-12-30(26)38)32(40)18-25-8-11-29(37-6)23(2)16-25;1-19-15-20(9-11-24(19)28-3)16-26(30)27(2,31)18-29-14-13-23-17-22(10-12-25(23)29)21-7-5-4-6-8-21;1-14-10-15(4-6-18(14)23-3)11-20(25)21(2,26)13-24-9-8-16-12-17(22)5-7-19(16)24;1-20(29,12-26-8-7-14-11-15(27(30)31)4-6-18(14)26)19(28)10-13-3-5-17(25-2)16(9-13)21(22,23)24;1-14-10-15(4-7-18(14)23-3)11-20(25)21(2,26)13-24-9-8-16-5-6-17(22)12-19(16)24;1-14-11-15(7-8-18(14)23-3)12-20(25)21(2,26)13-24-10-9-16-17(22)5-4-6-19(16)24;1-14-11-15(7-8-18(14)23-3)12-19(25)21(2,26)13-24-10-9-16-5-4-6-17(22)20(16)24;1-14-10-15(4-6-18(14)23-3)11-20(25)21(2,26)13-24-9-8-16-12-17(22)5-7-19(16)24/h7-16,19,41H,17-18,20-21H2,1-4H3;4-15,17,31H,16,18H2,1-2H3;4-10,12,26H,11,13H2,1-2H3;3-9,11,29H,10,12H2,1H3;4-10,12,26H,11,13H2,1-2H3;2*4-11,26H,12-13H2,1-2H3;4-10,12,26H,11,13H2,1-2H3/t33-,34-;27-;21-;20-;4*21-/m00000000/s1.
What are the key properties of (3S)-4-(5-bromoindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(7-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-phenylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one?
(3S)-4-(5-bromoindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(7-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-phenylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one has a molecular weight of 3326.29 g/mol, XLogP of 39.16, 48 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(5-bromoindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(7-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-phenylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one is sourced from PubChem (CID 158753971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).