(3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoro-5-phenylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-[6-(4-fluorophenyl)-4-methylindol-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-phenylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one;[(2S)-4-(4-isocyano-3-methylphenyl)-2-methyl-1-(5-methylindol-1-yl)-3-oxobutan-2-yl] acetate

C170H153ClF7N15O15 — CID 158253956

About (3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoro-5-phenylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-[6-(4-fluorophenyl)-4-methylindol-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-phenylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one;[(2S)-4-(4-isocyano-3-methylphenyl)-2-methyl-1-(5-methylindol-1-yl)-3-oxobutan-2-yl] acetate

(3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoro-5-phenylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-[6-(4-fluorophenyl)-4-methylindol-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-phenylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one;[(2S)-4-(4-isocyano-3-methylphenyl)-2-methyl-1-(5-methylindol-1-yl)-3-oxobutan-2-yl] acetate (PubChem CID 158253956) has the molecular formula C170H153ClF7N15O15 and a molecular weight of 2814.62 g/mol. Its IUPAC name is (3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoro-5-phenylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-[6-(4-fluorophenyl)-4-methylindol-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-phenylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one;[(2S)-4-(4-isocyano-3-methylphenyl)-2-methyl-1-(5-methylindol-1-yl)-3-oxobutan-2-yl] acetate.

Molecular Properties

• Compound Name: (3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoro-5-phenylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-[6-(4-fluorophenyl)-4-methylindol-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-phenylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one;[(2S)-4-(4-isocyano-3-methylphenyl)-2-methyl-1-(5-methylindol-1-yl)-3-oxobutan-2-yl] acetate
• PubChem CID: 158253956
• Molecular Formula: C170H153ClF7N15O15
• Molecular Weight: 2814.62 g/mol
• Exact Mass: 2812.12
• IUPAC Name: (3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoro-5-phenylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-[6-(4-fluorophenyl)-4-methylindol-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-phenylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one;[(2S)-4-(4-isocyano-3-methylphenyl)-2-methyl-1-(5-methylindol-1-yl)-3-oxobutan-2-yl] acetate
• SMILES: [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(Cl)c3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(F)c3cc(F)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3c(-c4ccccc4)cccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3c(C)cc(-c4ccc(F)cc4)cc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3c(F)c(-c4ccccc4)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@](C)(Cn2ccc3cc(C)ccc32)OC(C)=O)cc1C.[C-]#[N+]c1ncc(CC(=O)[C@@](C)(O)Cn2ccc3cc(C)ccc32)cc1C(F)(F)F
• InChI: InChI=1S/C28H25FN2O2.C27H23FN2O2.C27H24N2O2.C24H24N2O3.C22H21ClN2O2.C21H18F3N3O2.C21H18F2N2O2/c1-18-14-22(21-6-8-23(29)9-7-21)16-26-24(18)11-12-31(26)17-28(3,33)27(32)15-20-5-10-25(30-4)19(2)13-20;1-18-15-19(9-11-23(18)29-3)16-25(31)27(2,32)17-30-14-13-22-24(30)12-10-21(26(22)28)20-7-5-4-6-8-20;1-19-16-20(12-13-24(19)28-3)17-26(30)27(2,31)18-29-15-14-23-22(10-7-11-25(23)29)21-8-5-4-6-9-21;1-16-6-9-22-20(12-16)10-11-26(22)15-24(4,29-18(3)27)23(28)14-19-7-8-21(25-5)17(2)13-19;1-14-5-8-20-17(9-14)18(23)12-25(20)13-22(3,27)21(26)11-16-6-7-19(24-4)15(2)10-16;1-13-4-5-17-15(8-13)6-7-27(17)12-20(2,29)18(28)10-14-9-16(21(22,23)24)19(25-3)26-11-14;1-13-8-14(4-6-18(13)24-3)9-20(26)21(2,27)12-25-11-17(23)16-10-15(22)5-7-19(16)25/h5-14,16,33H,15,17H2,1-3H3;4-15,32H,16-17H2,1-2H3;4-16,31H,17-18H2,1-2H3;6-13H,14-15H2,1-4H3;5-10,12,27H,11,13H2,1-3H3;4-9,11,29H,10,12H2,1-2H3;4-8,10-11,27H,9,12H2,1-2H3/t28-;2*27-;24-;22-;20-;21-/m0000000/s1
• InChIKey: GHAYAFVCLQWOLW-CBHSZUJSSA-N
• XLogP: 36.56
• TPSA: 345.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 39
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2814.62
LogP ≤ 5	36.56
H-Bond Donors ≤ 5	6
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-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoro-5-phenylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-[6-(4-fluorophenyl)-4-methylindol-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-phenylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one;[(2S)-4-(4-isocyano-3-methylphenyl)-2-methyl-1-(5-methylindol-1-yl)-3-oxobutan-2-yl] acetate?

The IUPAC name of (3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoro-5-phenylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-[6-(4-fluorophenyl)-4-methylindol-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-phenylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one;[(2S)-4-(4-isocyano-3-methylphenyl)-2-methyl-1-(5-methylindol-1-yl)-3-oxobutan-2-yl] acetate (CID 158253956) is (3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoro-5-phenylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-[6-(4-fluorophenyl)-4-methylindol-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-phenylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one;[(2S)-4-(4-isocyano-3-methylphenyl)-2-methyl-1-(5-methylindol-1-yl)-3-oxobutan-2-yl] acetate.

What is the SMILES notation for (3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoro-5-phenylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-[6-(4-fluorophenyl)-4-methylindol-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-phenylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one;[(2S)-4-(4-isocyano-3-methylphenyl)-2-methyl-1-(5-methylindol-1-yl)-3-oxobutan-2-yl] acetate?

The canonical SMILES for (3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoro-5-phenylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-[6-(4-fluorophenyl)-4-methylindol-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-phenylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one;[(2S)-4-(4-isocyano-3-methylphenyl)-2-methyl-1-(5-methylindol-1-yl)-3-oxobutan-2-yl] acetate is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(Cl)c3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(F)c3cc(F)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3c(-c4ccccc4)cccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3c(C)cc(-c4ccc(F)cc4)cc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3c(F)c(-c4ccccc4)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@](C)(Cn2ccc3cc(C)ccc32)OC(C)=O)cc1C.[C-]#[N+]c1ncc(CC(=O)[C@@](C)(O)Cn2ccc3cc(C)ccc32)cc1C(F)(F)F.

What is the InChIKey of (3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoro-5-phenylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-[6-(4-fluorophenyl)-4-methylindol-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-phenylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one;[(2S)-4-(4-isocyano-3-methylphenyl)-2-methyl-1-(5-methylindol-1-yl)-3-oxobutan-2-yl] acetate?

The InChIKey is GHAYAFVCLQWOLW-CBHSZUJSSA-N. The full InChI is InChI=1S/C28H25FN2O2.C27H23FN2O2.C27H24N2O2.C24H24N2O3.C22H21ClN2O2.C21H18F3N3O2.C21H18F2N2O2/c1-18-14-22(21-6-8-23(29)9-7-21)16-26-24(18)11-12-31(26)17-28(3,33)27(32)15-20-5-10-25(30-4)19(2)13-20;1-18-15-19(9-11-23(18)29-3)16-25(31)27(2,32)17-30-14-13-22-24(30)12-10-21(26(22)28)20-7-5-4-6-8-20;1-19-16-20(12-13-24(19)28-3)17-26(30)27(2,31)18-29-15-14-23-22(10-7-11-25(23)29)21-8-5-4-6-9-21;1-16-6-9-22-20(12-16)10-11-26(22)15-24(4,29-18(3)27)23(28)14-19-7-8-21(25-5)17(2)13-19;1-14-5-8-20-17(9-14)18(23)12-25(20)13-22(3,27)21(26)11-16-6-7-19(24-4)15(2)10-16;1-13-4-5-17-15(8-13)6-7-27(17)12-20(2,29)18(28)10-14-9-16(21(22,23)24)19(25-3)26-11-14;1-13-8-14(4-6-18(13)24-3)9-20(26)21(2,27)12-25-11-17(23)16-10-15(22)5-7-19(16)25/h5-14,16,33H,15,17H2,1-3H3;4-15,32H,16-17H2,1-2H3;4-16,31H,17-18H2,1-2H3;6-13H,14-15H2,1-4H3;5-10,12,27H,11,13H2,1-3H3;4-9,11,29H,10,12H2,1-2H3;4-8,10-11,27H,9,12H2,1-2H3/t28-;2*27-;24-;22-;20-;21-/m0000000/s1.

What are the key properties of (3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoro-5-phenylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-[6-(4-fluorophenyl)-4-methylindol-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-phenylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one;[(2S)-4-(4-isocyano-3-methylphenyl)-2-methyl-1-(5-methylindol-1-yl)-3-oxobutan-2-yl] acetate?

(3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoro-5-phenylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-[6-(4-fluorophenyl)-4-methylindol-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-phenylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one;[(2S)-4-(4-isocyano-3-methylphenyl)-2-methyl-1-(5-methylindol-1-yl)-3-oxobutan-2-yl] acetate has a molecular weight of 2814.62 g/mol, XLogP of 36.56, 39 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoro-5-phenylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-[6-(4-fluorophenyl)-4-methylindol-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-phenylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one;[(2S)-4-(4-isocyano-3-methylphenyl)-2-methyl-1-(5-methylindol-1-yl)-3-oxobutan-2-yl] acetate is sourced from PubChem (CID 158253956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).