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

C63H56ClF9N6O6 — CID 159284560

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

(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5,6-difluoro-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-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one (PubChem CID 159284560) has the molecular formula C63H56ClF9N6O6 and a molecular weight of 1199.61 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5,6-difluoro-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-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one.

Molecular Properties

• Compound Name: (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5,6-difluoro-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-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
• PubChem CID: 159284560
• Molecular Formula: C63H56ClF9N6O6
• Molecular Weight: 1199.61 g/mol
• Exact Mass: 1198.38
• IUPAC Name: (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5,6-difluoro-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-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
• SMILES: [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(F)c(F)cc32)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3ccccc32)cc1C(F)(F)F
• InChI: InChI=1S/C22H20F4N2O2.C21H19F3N2O2.C20H17ClF2N2O2/c1-13-8-15-6-7-28(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;1-20(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;1-20(27,19(26)8-12-3-4-17(24-2)14(21)7-12)11-25-6-5-13-9-15(22)16(23)10-18(13)25/h4-5,8-9,11,30H,6-7,10,12H2,1-2H3;3-8,11,28H,9-10,12-13H2,1H3;3-4,7,9-10,27H,5-6,8,11H2,1H3/t21-;2*20-/m000/s1
• InChIKey: KZIPQINMPNZORX-XMDYFJQUSA-N
• XLogP: 12.90
• TPSA: 134.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1199.61
LogP ≤ 5	12.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(5,6-difluoro-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-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?

The IUPAC name of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5,6-difluoro-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-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one (CID 159284560) is (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5,6-difluoro-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-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one.

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

The canonical SMILES for (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5,6-difluoro-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-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one is [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(F)c(F)cc32)cc1Cl.[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-(5,6-difluoro-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-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?

The InChIKey is KZIPQINMPNZORX-XMDYFJQUSA-N. The full InChI is InChI=1S/C22H20F4N2O2.C21H19F3N2O2.C20H17ClF2N2O2/c1-13-8-15-6-7-28(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;1-20(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;1-20(27,19(26)8-12-3-4-17(24-2)14(21)7-12)11-25-6-5-13-9-15(22)16(23)10-18(13)25/h4-5,8-9,11,30H,6-7,10,12H2,1-2H3;3-8,11,28H,9-10,12-13H2,1H3;3-4,7,9-10,27H,5-6,8,11H2,1H3/t21-;2*20-/m000/s1.

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

(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5,6-difluoro-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-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one has a molecular weight of 1199.61 g/mol, XLogP of 12.90, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5,6-difluoro-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-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 159284560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).