(3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindol-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)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;methane

C120H109ClF7N11O10 — CID 160999390

About (3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindol-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)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;methane

(3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindol-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)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;methane (PubChem CID 160999390) has the molecular formula C120H109ClF7N11O10 and a molecular weight of 2033.70 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-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindol-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)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;methane.

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-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindol-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)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;methane
• PubChem CID: 160999390
• Molecular Formula: C120H109ClF7N11O10
• Molecular Weight: 2033.70 g/mol
• Exact Mass: 2031.79
• IUPAC Name: (3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindol-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)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;methane
• SMILES: C.[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(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3c(F)c(-c4ccccc4)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3c(F)cc(-c4ccc(F)cc4)cc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3cc(C)ccc32)cc1C(F)(F)F
• InChI: InChI=1S/C27H22F2N2O2.C27H23FN2O2.C22H21ClN2O2.C22H21FN2O2.C21H18F3N3O2.CH4/c1-17-12-18(4-9-24(17)30-3)13-26(32)27(2,33)16-31-11-10-22-23(29)14-20(15-25(22)31)19-5-7-21(28)8-6-19;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;2*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;1-13-4-7-18-17(8-13)26-12-27(18)11-20(2,29)19(28)10-14-5-6-16(25-3)15(9-14)21(22,23)24;/h4-12,14-15,33H,13,16H2,1-2H3;4-15,32H,16-17H2,1-2H3;2*5-10,12,27H,11,13H2,1-3H3;4-9,12,29H,10-11H2,1-2H3;1H4/t2*27-;2*22-;20-;/m00000./s1
• InChIKey: TVQXFYWJPIRONF-RKDNPMIUSA-N
• XLogP: 26.53
• TPSA: 245.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2033.70
LogP ≤ 5	26.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindol-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)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;methane?

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-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindol-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)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;methane (CID 160999390) is (3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindol-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)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;methane.

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-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindol-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)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;methane?

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-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindol-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)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;methane is C.[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(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3c(F)c(-c4ccccc4)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3c(F)cc(-c4ccc(F)cc4)cc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3cc(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-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindol-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)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;methane?

The InChIKey is TVQXFYWJPIRONF-RKDNPMIUSA-N. The full InChI is InChI=1S/C27H22F2N2O2.C27H23FN2O2.C22H21ClN2O2.C22H21FN2O2.C21H18F3N3O2.CH4/c1-17-12-18(4-9-24(17)30-3)13-26(32)27(2,33)16-31-11-10-22-23(29)14-20(15-25(22)31)19-5-7-21(28)8-6-19;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;2*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;1-13-4-7-18-17(8-13)26-12-27(18)11-20(2,29)19(28)10-14-5-6-16(25-3)15(9-14)21(22,23)24;/h4-12,14-15,33H,13,16H2,1-2H3;4-15,32H,16-17H2,1-2H3;2*5-10,12,27H,11,13H2,1-3H3;4-9,12,29H,10-11H2,1-2H3;1H4/t2*27-;2*22-;20-;/m00000./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-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindol-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)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;methane?

(3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindol-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)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;methane has a molecular weight of 2033.70 g/mol, XLogP of 26.53, 27 rotatable bonds, 5 hydrogen bond donors, and 16 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-[4-fluoro-6-(4-fluorophenyl)indol-1-yl]-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindol-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)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;methane is sourced from PubChem (CID 160999390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).