(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(3,5-dimethylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylindol-1-yl)butan-2-one

C122H104ClF11N10O12 — CID 157652053

IUPAC(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(3,5-dimethylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylindol-1-yl)butan-2-one
SMILESCCOC(=O)C1=CN(C2=CC=CC=C21)C[C@@](C)(C(=O)CC3=CC(=C(C=C3)[N+]#[C-])C(F)(F)F)O.CC1=CC2=C(C=C1)N(C=C2C)C[C@@](C)(C(=O)CC3=CC(=C(C=C3)[N+]#[C-])C(F)(F)F)O.CC1=CC2=C(C=C1)C=CN2C[C@@](C)(C(=O)CC3=CC(=C(C=C3)[N+]#[C-])C)O.C[C@](CN1C=CC2=CC(=C(C=C21)C3=CC=CC=C3)F)(C(=O)CC4=CC(=C(C=C4)[N+]#[C-])C(F)(F)F)O.C[C@](CN1C=CC2=CC(=C(C=C21)C3=CC=CC=C3)F)(C(=O)CC4=CC(=C(C=C4)[N+]#[C-])Cl)O
InChIInChI=1S/C27H20F4N2O2.C26H20ClFN2O2.C24H21F3N2O4.C23H21F3N2O2.C22H22N2O2/c1-26(35,25(34)13-17-8-9-23(32-2)21(12-17)27(29,30)31)16-33-11-10-19-14-22(28)20(15-24(19)33)18-6-4-3-5-7-18;1-26(32,25(31)13-17-8-9-23(29-2)21(27)12-17)16-30-11-10-19-14-22(28)20(15-24(19)30)18-6-4-3-5-7-18;1-4-33-22(31)17-13-29(20-8-6-5-7-16(17)20)14-23(2,32)21(30)12-15-9-10-19(28-3)18(11-15)24(25,26)27;1-14-5-8-20-17(9-14)15(2)12-28(20)13-22(3,30)21(29)11-16-6-7-19(27-4)18(10-16)23(24,25)26;1-15-5-7-18-9-10-24(20(18)11-15)14-22(3,26)21(25)13-17-6-8-19(23-4)16(2)12-17/h3-12,14-15,35H,13,16H2,1H3;3-12,14-15,32H,13,16H2,1H3;5-11,13,32H,4,12,14H2,1-2H3;5-10,12,30H,11,13H2,1-3H3;5-12,26H,13-14H2,1-3H3/t2*26-;23-;2*22-/m00000/s1
InChIKeyCPPNVRKOOUVNNX-FDSUXBOXSA-N
MW2146.60 g/mol
LogP—
Rot. Bonds30

About (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(3,5-dimethylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylindol-1-yl)butan-2-one

(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(3,5-dimethylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylindol-1-yl)butan-2-one (PubChem CID 157652053) has the molecular formula C122H104ClF11N10O12 and a molecular weight of 2146.60 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(3,5-dimethylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylindol-1-yl)butan-2-one.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(3,5-dimethylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylindol-1-yl)butan-2-one
PubChem CID157652053
Molecular FormulaC122H104ClF11N10O12
Molecular Weight2146.60 g/mol
Exact Mass2145.74
IUPAC Name(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(3,5-dimethylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylindol-1-yl)butan-2-one
SMILESCCOC(=O)C1=CN(C2=CC=CC=C21)C[C@@](C)(C(=O)CC3=CC(=C(C=C3)[N+]#[C-])C(F)(F)F)O.CC1=CC2=C(C=C1)N(C=C2C)C[C@@](C)(C(=O)CC3=CC(=C(C=C3)[N+]#[C-])C(F)(F)F)O.CC1=CC2=C(C=C1)C=CN2C[C@@](C)(C(=O)CC3=CC(=C(C=C3)[N+]#[C-])C)O.C[C@](CN1C=CC2=CC(=C(C=C21)C3=CC=CC=C3)F)(C(=O)CC4=CC(=C(C=C4)[N+]#[C-])C(F)(F)F)O.C[C@](CN1C=CC2=CC(=C(C=C21)C3=CC=CC=C3)F)(C(=O)CC4=CC(=C(C=C4)[N+]#[C-])Cl)O
InChIInChI=1S/C27H20F4N2O2.C26H20ClFN2O2.C24H21F3N2O4.C23H21F3N2O2.C22H22N2O2/c1-26(35,25(34)13-17-8-9-23(32-2)21(12-17)27(29,30)31)16-33-11-10-19-14-22(28)20(15-24(19)33)18-6-4-3-5-7-18;1-26(32,25(31)13-17-8-9-23(29-2)21(27)12-17)16-30-11-10-19-14-22(28)20(15-24(19)30)18-6-4-3-5-7-18;1-4-33-22(31)17-13-29(20-8-6-5-7-16(17)20)14-23(2,32)21(30)12-15-9-10-19(28-3)18(11-15)24(25,26)27;1-14-5-8-20-17(9-14)15(2)12-28(20)13-22(3,30)21(29)11-16-6-7-19(27-4)18(10-16)23(24,25)26;1-15-5-7-18-9-10-24(20(18)11-15)14-22(3,26)21(25)13-17-6-8-19(23-4)16(2)12-17/h3-12,14-15,35H,13,16H2,1H3;3-12,14-15,32H,13,16H2,1H3;5-11,13,32H,4,12,14H2,1-2H3;5-10,12,30H,11,13H2,1-3H3;5-12,26H,13-14H2,1-3H3/t2*26-;23-;2*22-/m00000/s1
InChIKeyCPPNVRKOOUVNNX-FDSUXBOXSA-N
XLogP—
TPSA259.00 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds30
Heavy Atoms156
Complexity3560

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002146.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(3,5-dimethylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylindol-1-yl)butan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(3,5-dimethylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylindol-1-yl)butan-2-one?
The IUPAC name of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(3,5-dimethylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylindol-1-yl)butan-2-one (CID 157652053) is (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(3,5-dimethylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylindol-1-yl)butan-2-one.
What is the SMILES notation for (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(3,5-dimethylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylindol-1-yl)butan-2-one?
The canonical SMILES for (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(3,5-dimethylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylindol-1-yl)butan-2-one is CCOC(=O)C1=CN(C2=CC=CC=C21)C[C@@](C)(C(=O)CC3=CC(=C(C=C3)[N+]#[C-])C(F)(F)F)O.CC1=CC2=C(C=C1)N(C=C2C)C[C@@](C)(C(=O)CC3=CC(=C(C=C3)[N+]#[C-])C(F)(F)F)O.CC1=CC2=C(C=C1)C=CN2C[C@@](C)(C(=O)CC3=CC(=C(C=C3)[N+]#[C-])C)O.C[C@](CN1C=CC2=CC(=C(C=C21)C3=CC=CC=C3)F)(C(=O)CC4=CC(=C(C=C4)[N+]#[C-])C(F)(F)F)O.C[C@](CN1C=CC2=CC(=C(C=C21)C3=CC=CC=C3)F)(C(=O)CC4=CC(=C(C=C4)[N+]#[C-])Cl)O.
What is the InChIKey of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(3,5-dimethylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylindol-1-yl)butan-2-one?
The InChIKey is CPPNVRKOOUVNNX-FDSUXBOXSA-N. The full InChI is InChI=1S/C27H20F4N2O2.C26H20ClFN2O2.C24H21F3N2O4.C23H21F3N2O2.C22H22N2O2/c1-26(35,25(34)13-17-8-9-23(32-2)21(12-17)27(29,30)31)16-33-11-10-19-14-22(28)20(15-24(19)33)18-6-4-3-5-7-18;1-26(32,25(31)13-17-8-9-23(29-2)21(27)12-17)16-30-11-10-19-14-22(28)20(15-24(19)30)18-6-4-3-5-7-18;1-4-33-22(31)17-13-29(20-8-6-5-7-16(17)20)14-23(2,32)21(30)12-15-9-10-19(28-3)18(11-15)24(25,26)27;1-14-5-8-20-17(9-14)15(2)12-28(20)13-22(3,30)21(29)11-16-6-7-19(27-4)18(10-16)23(24,25)26;1-15-5-7-18-9-10-24(20(18)11-15)14-22(3,26)21(25)13-17-6-8-19(23-4)16(2)12-17/h3-12,14-15,35H,13,16H2,1H3;3-12,14-15,32H,13,16H2,1H3;5-11,13,32H,4,12,14H2,1-2H3;5-10,12,30H,11,13H2,1-3H3;5-12,26H,13-14H2,1-3H3/t2*26-;23-;2*22-/m00000/s1.
What are the key properties of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(3,5-dimethylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylindol-1-yl)butan-2-one?
(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(3,5-dimethylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylindol-1-yl)butan-2-one has a molecular weight of 2146.60 g/mol, XLogP of not available, 30 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(3,5-dimethylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylindol-1-yl)butan-2-one is sourced from PubChem (CID 157652053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).