(3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-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)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;[(2S)-4-(4-isocyano-3-methylphenyl)-2-methyl-1-(5-methylindol-1-yl)-3-oxobutan-2-yl] acetate

C136H121ClF10N14O13 — CID 160700825

About (3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-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)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-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-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-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)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-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 160700825) has the molecular formula C136H121ClF10N14O13 and a molecular weight of 2384.98 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-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-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)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-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-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-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)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-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: 160700825
• Molecular Formula: C136H121ClF10N14O13
• Molecular Weight: 2384.98 g/mol
• Exact Mass: 2382.88
• IUPAC Name: (3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-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)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-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(C)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.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3ccc(F)cc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@](C)(Cn2ccc3cc(C)ccc32)OC(C)=O)cc1C
• InChI: InChI=1S/C27H22F2N2O2.C24H24N2O3.C22H21ClN2O2.C22H21FN2O2.C21H18F3N3O2.C20H15F4N3O2/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;1-16-6-9-22-20(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;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;1-19(29,10-27-11-26-16-6-4-13(21)9-17(16)27)18(28)8-12-3-5-15(25-2)14(7-12)20(22,23)24/h4-12,14-15,33H,13,16H2,1-2H3;6-13H,14-15H2,1-4H3;2*5-10,12,27H,11,13H2,1-3H3;4-9,12,29H,10-11H2,1-2H3;3-7,9,11,29H,8,10H2,1H3/t27-;24-;2*22-;20-;19-/m000000/s1
• InChIKey: RQOZGYTVGGSBIC-KJKZCVQZSA-N
• XLogP: 29.27
• TPSA: 311.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2384.98
LogP ≤ 5	29.27
H-Bond Donors ≤ 5	5
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)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-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)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-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-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-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)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one;[(2S)-4-(4-isocyano-3-methylphenyl)-2-methyl-1-(5-methylindol-1-yl)-3-oxobutan-2-yl] acetate (CID 160700825) is (3S)-4-(3-chloro-5-methylindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-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)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-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-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-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)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-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-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-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)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-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(C)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.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3ccc(F)cc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@](C)(Cn2ccc3cc(C)ccc32)OC(C)=O)cc1C.

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-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-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)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-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 RQOZGYTVGGSBIC-KJKZCVQZSA-N. The full InChI is InChI=1S/C27H22F2N2O2.C24H24N2O3.C22H21ClN2O2.C22H21FN2O2.C21H18F3N3O2.C20H15F4N3O2/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;1-16-6-9-22-20(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;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;1-19(29,10-27-11-26-16-6-4-13(21)9-17(16)27)18(28)8-12-3-5-15(25-2)14(7-12)20(22,23)24/h4-12,14-15,33H,13,16H2,1-2H3;6-13H,14-15H2,1-4H3;2*5-10,12,27H,11,13H2,1-3H3;4-9,12,29H,10-11H2,1-2H3;3-7,9,11,29H,8,10H2,1H3/t27-;24-;2*22-;20-;19-/m000000/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-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-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)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-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-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-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)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-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 2384.98 g/mol, XLogP of 29.27, 32 rotatable bonds, 5 hydrogen bond donors, and 21 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-(6-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-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)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-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 160700825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).