(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(4-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-4-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one);bis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one)

C152H150ClF13N14O14 — CID 158789178

About (3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(4-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-4-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one);bis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one)

(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(4-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-4-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one);bis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one) (PubChem CID 158789178) has the molecular formula C152H150ClF13N14O14 and a molecular weight of 2679.38 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(4-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-4-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one);bis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one).

Molecular Properties

• Compound Name: (3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(4-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-4-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one);bis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one)
• PubChem CID: 158789178
• Molecular Formula: C152H150ClF13N14O14
• Molecular Weight: 2679.38 g/mol
• Exact Mass: 2677.09
• IUPAC Name: (3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(4-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-4-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one);bis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one)
• SMILES: [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3c2ccc(C)c3F)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(C)c(F)cc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(C)c(F)cc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(C)c(F)cc32)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3ccccc32)cc1C(F)(F)F
• InChI: InChI=1S/2C22H20F4N2O2.C22H23FN2O2.2C22H24N2O2.C21H20ClFN2O2.C21H19F3N2O2/c2*1-13-8-15-6-7-28(19(15)11-17(13)23)12-21(2,30)20(29)10-14-4-5-18(27-3)16(9-14)22(24,25)26;1-14-5-8-19-17(21(14)23)9-10-25(19)13-22(3,27)20(26)12-16-6-7-18(24-4)15(2)11-16;2*1-15-5-8-20-18(11-15)9-10-24(20)14-22(3,26)21(25)13-17-6-7-19(23-4)16(2)12-17;1-13-8-15-6-7-25(19(15)11-17(13)23)12-21(2,27)20(26)10-14-4-5-18(24-3)16(22)9-14;1-20(28,13-26-10-9-15-5-3-4-6-18(15)26)19(27)12-14-7-8-17(25-2)16(11-14)21(22,23)24/h2*4-5,8-9,11,30H,6-7,10,12H2,1-2H3;5-8,11,27H,9-10,12-13H2,1-3H3;2*5-8,11-12,26H,9-10,13-14H2,1-3H3;4-5,8-9,11,27H,6-7,10,12H2,1-2H3;3-8,11,28H,9-10,12-13H2,1H3/t2*21-;3*22-;21-;20-/m0000000/s1
• InChIKey: ISBBZLJBZHCYEN-SRTVVRBGSA-N
• XLogP: 29.18
• TPSA: 314.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 35
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2679.38
LogP ≤ 5	29.18
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-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(4-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-4-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one);bis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one)?

The IUPAC name of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(4-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-4-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one);bis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one) (CID 158789178) is (3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(4-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-4-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one);bis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one).

What is the SMILES notation for (3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(4-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-4-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one);bis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one)?

The canonical SMILES for (3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(4-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-4-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one);bis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one) is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3c2ccc(C)c3F)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(C)c(F)cc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(C)c(F)cc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(C)c(F)cc32)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(C)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3ccccc32)cc1C(F)(F)F.

What is the InChIKey of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(4-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-4-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one);bis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one)?

The InChIKey is ISBBZLJBZHCYEN-SRTVVRBGSA-N. The full InChI is InChI=1S/2C22H20F4N2O2.C22H23FN2O2.2C22H24N2O2.C21H20ClFN2O2.C21H19F3N2O2/c2*1-13-8-15-6-7-28(19(15)11-17(13)23)12-21(2,30)20(29)10-14-4-5-18(27-3)16(9-14)22(24,25)26;1-14-5-8-19-17(21(14)23)9-10-25(19)13-22(3,27)20(26)12-16-6-7-18(24-4)15(2)11-16;2*1-15-5-8-20-18(11-15)9-10-24(20)14-22(3,26)21(25)13-17-6-7-19(23-4)16(2)12-17;1-13-8-15-6-7-25(19(15)11-17(13)23)12-21(2,27)20(26)10-14-4-5-18(24-3)16(22)9-14;1-20(28,13-26-10-9-15-5-3-4-6-18(15)26)19(27)12-14-7-8-17(25-2)16(11-14)21(22,23)24/h2*4-5,8-9,11,30H,6-7,10,12H2,1-2H3;5-8,11,27H,9-10,12-13H2,1-3H3;2*5-8,11-12,26H,9-10,13-14H2,1-3H3;4-5,8-9,11,27H,6-7,10,12H2,1-2H3;3-8,11,28H,9-10,12-13H2,1H3/t2*21-;3*22-;21-;20-/m0000000/s1.

What are the key properties of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(4-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-4-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one);bis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one)?

(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(4-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-4-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one);bis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one) has a molecular weight of 2679.38 g/mol, XLogP of 29.18, 35 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-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(4-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-4-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one);bis((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methyl-2,3-dihydroindol-1-yl)butan-2-one) is sourced from PubChem (CID 158789178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).