(3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(7-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methyl-3-phenylindol-1-yl)butan-2-one;(3S)-4-(6-fluoroindol-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-(4-phenylindol-1-yl)butan-2-one

C157H133Cl5F6N14O14 — CID 159376432

About (3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(7-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methyl-3-phenylindol-1-yl)butan-2-one;(3S)-4-(6-fluoroindol-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-(4-phenylindol-1-yl)butan-2-one

(3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(7-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methyl-3-phenylindol-1-yl)butan-2-one;(3S)-4-(6-fluoroindol-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-(4-phenylindol-1-yl)butan-2-one (PubChem CID 159376432) has the molecular formula C157H133Cl5F6N14O14 and a molecular weight of 2731.13 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(7-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methyl-3-phenylindol-1-yl)butan-2-one;(3S)-4-(6-fluoroindol-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-(4-phenylindol-1-yl)butan-2-one.

Molecular Properties

• Compound Name: (3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(7-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methyl-3-phenylindol-1-yl)butan-2-one;(3S)-4-(6-fluoroindol-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-(4-phenylindol-1-yl)butan-2-one
• PubChem CID: 159376432
• Molecular Formula: C157H133Cl5F6N14O14
• Molecular Weight: 2731.13 g/mol
• Exact Mass: 2726.85
• IUPAC Name: (3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(7-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methyl-3-phenylindol-1-yl)butan-2-one;(3S)-4-(6-fluoroindol-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-(4-phenylindol-1-yl)butan-2-one
• SMILES: [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(-c3ccccc3)c3cc(C)ccc32)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(F)c3ccccc32)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3c(-c4ccccc4)cccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3c(C)cccc32)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(C)ccc32)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3ccc(F)cc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cccc(F)c32)cc1Cl
• InChI: InChI=1S/C27H23ClN2O2.C27H24N2O2.2C21H19ClN2O2.C21H16F4N2O2.2C20H16ClFN2O2/c1-18-9-12-25-21(13-18)22(20-7-5-4-6-8-20)16-30(25)17-27(2,32)26(31)15-19-10-11-24(29-3)23(28)14-19;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;1-14-4-7-19-16(10-14)8-9-24(19)13-21(2,26)20(25)12-15-5-6-18(23-3)17(22)11-15;1-14-5-4-6-19-16(14)9-10-24(19)13-21(2,26)20(25)12-15-7-8-18(23-3)17(22)11-15;1-20(29,12-27-8-7-14-4-5-15(22)11-18(14)27)19(28)10-13-3-6-17(26-2)16(9-13)21(23,24)25;1-20(26,12-24-9-8-14-4-3-5-16(22)19(14)24)18(25)11-13-6-7-17(23-2)15(21)10-13;1-20(26,12-24-11-16(22)14-5-3-4-6-18(14)24)19(25)10-13-7-8-17(23-2)15(21)9-13/h4-14,16,32H,15,17H2,1-2H3;4-16,31H,17-18H2,1-2H3;2*4-11,26H,12-13H2,1-2H3;3-9,11,29H,10,12H2,1H3;3-10,26H,11-12H2,1H3;3-9,11,26H,10,12H2,1H3/t2*27-;2*21-;3*20-/m0000000/s1
• InChIKey: LKJHSMNUQJZREE-AOTIGCOGSA-N
• XLogP: 35.56
• TPSA: 326.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 37
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2731.13
LogP ≤ 5	35.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(7-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methyl-3-phenylindol-1-yl)butan-2-one;(3S)-4-(6-fluoroindol-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-(4-phenylindol-1-yl)butan-2-one?

The IUPAC name of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(7-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methyl-3-phenylindol-1-yl)butan-2-one;(3S)-4-(6-fluoroindol-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-(4-phenylindol-1-yl)butan-2-one (CID 159376432) is (3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(7-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methyl-3-phenylindol-1-yl)butan-2-one;(3S)-4-(6-fluoroindol-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-(4-phenylindol-1-yl)butan-2-one.

What is the SMILES notation for (3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(7-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methyl-3-phenylindol-1-yl)butan-2-one;(3S)-4-(6-fluoroindol-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-(4-phenylindol-1-yl)butan-2-one?

The canonical SMILES for (3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(7-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methyl-3-phenylindol-1-yl)butan-2-one;(3S)-4-(6-fluoroindol-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-(4-phenylindol-1-yl)butan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(-c3ccccc3)c3cc(C)ccc32)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(F)c3ccccc32)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3c(-c4ccccc4)cccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3c(C)cccc32)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(C)ccc32)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3ccc(F)cc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cccc(F)c32)cc1Cl.

What is the InChIKey of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(7-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methyl-3-phenylindol-1-yl)butan-2-one;(3S)-4-(6-fluoroindol-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-(4-phenylindol-1-yl)butan-2-one?

The InChIKey is LKJHSMNUQJZREE-AOTIGCOGSA-N. The full InChI is InChI=1S/C27H23ClN2O2.C27H24N2O2.2C21H19ClN2O2.C21H16F4N2O2.2C20H16ClFN2O2/c1-18-9-12-25-21(13-18)22(20-7-5-4-6-8-20)16-30(25)17-27(2,32)26(31)15-19-10-11-24(29-3)23(28)14-19;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;1-14-4-7-19-16(10-14)8-9-24(19)13-21(2,26)20(25)12-15-5-6-18(23-3)17(22)11-15;1-14-5-4-6-19-16(14)9-10-24(19)13-21(2,26)20(25)12-15-7-8-18(23-3)17(22)11-15;1-20(29,12-27-8-7-14-4-5-15(22)11-18(14)27)19(28)10-13-3-6-17(26-2)16(9-13)21(23,24)25;1-20(26,12-24-9-8-14-4-3-5-16(22)19(14)24)18(25)11-13-6-7-17(23-2)15(21)10-13;1-20(26,12-24-11-16(22)14-5-3-4-6-18(14)24)19(25)10-13-7-8-17(23-2)15(21)9-13/h4-14,16,32H,15,17H2,1-2H3;4-16,31H,17-18H2,1-2H3;2*4-11,26H,12-13H2,1-2H3;3-9,11,29H,10,12H2,1H3;3-10,26H,11-12H2,1H3;3-9,11,26H,10,12H2,1H3/t2*27-;2*21-;3*20-/m0000000/s1.

What are the key properties of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(7-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methyl-3-phenylindol-1-yl)butan-2-one;(3S)-4-(6-fluoroindol-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-(4-phenylindol-1-yl)butan-2-one?

(3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(7-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methyl-3-phenylindol-1-yl)butan-2-one;(3S)-4-(6-fluoroindol-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-(4-phenylindol-1-yl)butan-2-one has a molecular weight of 2731.13 g/mol, XLogP of 35.56, 37 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(7-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methyl-3-phenylindol-1-yl)butan-2-one;(3S)-4-(6-fluoroindol-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-(4-phenylindol-1-yl)butan-2-one is sourced from PubChem (CID 159376432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).