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

C157H140BrF9N14O16 — CID 158376896

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

(3S)-4-(5-bromoindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(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-fluoro-3-methylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-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-(5-phenylindol-1-yl)butan-2-one (PubChem CID 158376896) has the molecular formula C157H140BrF9N14O16 and a molecular weight of 2729.81 g/mol. Its IUPAC name is (3S)-4-(5-bromoindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(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-fluoro-3-methylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-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-(5-phenylindol-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;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(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-fluoro-3-methylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-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-(5-phenylindol-1-yl)butan-2-one
• PubChem CID: 158376896
• Molecular Formula: C157H140BrF9N14O16
• Molecular Weight: 2729.81 g/mol
• Exact Mass: 2726.96
• IUPAC Name: (3S)-4-(5-bromoindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(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-fluoro-3-methylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-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-(5-phenylindol-1-yl)butan-2-one
• SMILES: [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(C(=O)OCC)c3ccccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(C)c3cc(F)ccc32)cc1C(F)(F)F.[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)Cn2ccc3ccc(F)cc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cccc(F)c32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3ccccc32)cc1C
• InChI: InChI=1S/C27H24N2O2.C24H21F3N2O4.C22H18F4N2O2.C21H19BrN2O2.2C21H19FN2O2.C21H20N2O2/c1-19-15-20(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;1-4-33-22(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;1-13-11-28(19-7-5-15(23)10-16(13)19)12-21(2,30)20(29)9-14-4-6-18(27-3)17(8-14)22(24,25)26;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;1-14-10-15(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)12-19(25)21(2,26)13-24-10-9-16-5-4-6-17(22)20(16)24;1-15-12-16(8-9-18(15)22-3)13-20(24)21(2,25)14-23-11-10-17-6-4-5-7-19(17)23/h4-15,17,31H,16,18H2,1-2H3;5-11,13,32H,4,12,14H2,1-2H3;4-8,10-11,30H,9,12H2,1-2H3;2*4-10,12,26H,11,13H2,1-2H3;4-11,26H,12-13H2,1-2H3;4-12,25H,13-14H2,1-2H3/t27-;23-;5*21-/m0000000/s1
• InChIKey: GVHSZFHRBYISSP-JOXVHHAHSA-N
• XLogP: 33.20
• TPSA: 352.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 38
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2729.81
LogP ≤ 5	33.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

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;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(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-fluoro-3-methylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-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-(5-phenylindol-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;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(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-fluoro-3-methylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-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-(5-phenylindol-1-yl)butan-2-one (CID 158376896) is (3S)-4-(5-bromoindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(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-fluoro-3-methylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-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-(5-phenylindol-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;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(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-fluoro-3-methylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-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-(5-phenylindol-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;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(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-fluoro-3-methylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-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-(5-phenylindol-1-yl)butan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(C(=O)OCC)c3ccccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(C)c3cc(F)ccc32)cc1C(F)(F)F.[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)Cn2ccc3ccc(F)cc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cccc(F)c32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3ccccc32)cc1C.

What is the InChIKey of (3S)-4-(5-bromoindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(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-fluoro-3-methylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-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-(5-phenylindol-1-yl)butan-2-one?

The InChIKey is GVHSZFHRBYISSP-JOXVHHAHSA-N. The full InChI is InChI=1S/C27H24N2O2.C24H21F3N2O4.C22H18F4N2O2.C21H19BrN2O2.2C21H19FN2O2.C21H20N2O2/c1-19-15-20(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;1-4-33-22(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;1-13-11-28(19-7-5-15(23)10-16(13)19)12-21(2,30)20(29)9-14-4-6-18(27-3)17(8-14)22(24,25)26;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;1-14-10-15(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)12-19(25)21(2,26)13-24-10-9-16-5-4-6-17(22)20(16)24;1-15-12-16(8-9-18(15)22-3)13-20(24)21(2,25)14-23-11-10-17-6-4-5-7-19(17)23/h4-15,17,31H,16,18H2,1-2H3;5-11,13,32H,4,12,14H2,1-2H3;4-8,10-11,30H,9,12H2,1-2H3;2*4-10,12,26H,11,13H2,1-2H3;4-11,26H,12-13H2,1-2H3;4-12,25H,13-14H2,1-2H3/t27-;23-;5*21-/m0000000/s1.

What are the key properties of (3S)-4-(5-bromoindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(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-fluoro-3-methylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-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-(5-phenylindol-1-yl)butan-2-one?

(3S)-4-(5-bromoindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(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-fluoro-3-methylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-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-(5-phenylindol-1-yl)butan-2-one has a molecular weight of 2729.81 g/mol, XLogP of 33.20, 38 rotatable bonds, 7 hydrogen bond donors, and 23 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;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(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-fluoro-3-methylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-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-(5-phenylindol-1-yl)butan-2-one is sourced from PubChem (CID 158376896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).