(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

C166H161F4N15O16 — CID 159897645

IUPAC(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
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CO[C@@](C)(Cn2ccc3cc(C)ccc32)C(=O)Cc2ccc([N+]#[C-])c(C)c2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3c(C)cccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3ccc(F)cc32)cc1C
InChIInChI=1S/C35H35N3O4.C22H19F3N2O2.4C22H22N2O2.C21H19FN2O2/c1-23-8-13-31-28(16-23)14-15-38(31)21-35(5,33(40)20-27-10-12-30(37-7)25(3)18-27)42-22-34(4,41)32(39)19-26-9-11-29(36-6)24(2)17-26;1-14-4-7-19-16(10-14)8-9-27(19)13-21(2,29)20(28)12-15-5-6-18(26-3)17(11-15)22(23,24)25;3*1-15-5-8-20-18(11-15)9-10-24(20)14-22(3,26)21(25)13-17-6-7-19(23-4)16(2)12-17;1-15-6-5-7-20-18(15)10-11-24(20)14-22(3,26)21(25)13-17-8-9-19(23-4)16(2)12-17;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/h8-18,41H,19-22H2,1-5H3;4-11,29H,12-13H2,1-2H3;4*5-12,26H,13-14H2,1-3H3;4-10,12,26H,11,13H2,1-2H3/t34-,35-;21-;4*22-;21-/m0000000/s1
InChIKeyNVNZOWLSHWYVEF-KSPNXIOQSA-N
MW2698.19 g/mol
LogP33.59
Rot. Bonds41

About (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

(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 (PubChem CID 159897645) has the molecular formula C166H161F4N15O16 and a molecular weight of 2698.19 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159897645
Molecular FormulaC166H161F4N15O16
Molecular Weight2698.19 g/mol
Exact Mass2696.22
IUPAC Name(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
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CO[C@@](C)(Cn2ccc3cc(C)ccc32)C(=O)Cc2ccc([N+]#[C-])c(C)c2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3c(C)cccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3ccc(F)cc32)cc1C
InChIInChI=1S/C35H35N3O4.C22H19F3N2O2.4C22H22N2O2.C21H19FN2O2/c1-23-8-13-31-28(16-23)14-15-38(31)21-35(5,33(40)20-27-10-12-30(37-7)25(3)18-27)42-22-34(4,41)32(39)19-26-9-11-29(36-6)24(2)17-26;1-14-4-7-19-16(10-14)8-9-27(19)13-21(2,29)20(28)12-15-5-6-18(26-3)17(11-15)22(23,24)25;3*1-15-5-8-20-18(11-15)9-10-24(20)14-22(3,26)21(25)13-17-6-7-19(23-4)16(2)12-17;1-15-6-5-7-20-18(15)10-11-24(20)14-22(3,26)21(25)13-17-8-9-19(23-4)16(2)12-17;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/h8-18,41H,19-22H2,1-5H3;4-11,29H,12-13H2,1-2H3;4*5-12,26H,13-14H2,1-3H3;4-10,12,26H,11,13H2,1-2H3/t34-,35-;21-;4*22-;21-/m0000000/s1
InChIKeyNVNZOWLSHWYVEF-KSPNXIOQSA-N
XLogP33.59
TPSA356.79 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds41
Heavy Atoms201
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002698.19
LogP ≤ 533.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CO[C@@](C)(Cn2ccc3cc(C)ccc32)C(=O)Cc2ccc([N+]#[C-])c(C)c2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3c(C)cccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3ccc(F)cc32)cc1C.
What is the InChIKey of (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?
The InChIKey is NVNZOWLSHWYVEF-KSPNXIOQSA-N. The full InChI is InChI=1S/C35H35N3O4.C22H19F3N2O2.4C22H22N2O2.C21H19FN2O2/c1-23-8-13-31-28(16-23)14-15-38(31)21-35(5,33(40)20-27-10-12-30(37-7)25(3)18-27)42-22-34(4,41)32(39)19-26-9-11-29(36-6)24(2)17-26;1-14-4-7-19-16(10-14)8-9-27(19)13-21(2,29)20(28)12-15-5-6-18(26-3)17(11-15)22(23,24)25;3*1-15-5-8-20-18(11-15)9-10-24(20)14-22(3,26)21(25)13-17-6-7-19(23-4)16(2)12-17;1-15-6-5-7-20-18(15)10-11-24(20)14-22(3,26)21(25)13-17-8-9-19(23-4)16(2)12-17;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/h8-18,41H,19-22H2,1-5H3;4-11,29H,12-13H2,1-2H3;4*5-12,26H,13-14H2,1-3H3;4-10,12,26H,11,13H2,1-2H3/t34-,35-;21-;4*22-;21-/m0000000/s1.
What are the key properties of (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?
(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 has a molecular weight of 2698.19 g/mol, XLogP of 33.59, 41 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159897645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).