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

C63H57ClF10N6O6 — CID 159194594

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

(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;methane (PubChem CID 159194594) has the molecular formula C63H57ClF10N6O6 and a molecular weight of 1219.62 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-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;methane.

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-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;methane
• PubChem CID: 159194594
• Molecular Formula: C63H57ClF10N6O6
• Molecular Weight: 1219.62 g/mol
• Exact Mass: 1218.39
• 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-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;methane
• SMILES: C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(F)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/C21H17F5N2O2.C21H19F3N2O2.C20H17ClF2N2O2.CH4/c1-20(30,11-28-6-5-13-9-15(22)16(23)10-18(13)28)19(29)8-12-3-4-17(27-2)14(7-12)21(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;/h3-4,7,9-10,30H,5-6,8,11H2,1H3;3-8,11,28H,9-10,12-13H2,1H3;3-4,7,9-10,27H,5-6,8,11H2,1H3;1H4/t3*20-;/m000./s1
• InChIKey: KOMUELJJLBPQKL-AMAPTOPXSA-N
• XLogP: 13.37
• TPSA: 134.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1219.62
LogP ≤ 5	13.37
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-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;methane?

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-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;methane (CID 159194594) is (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;methane.

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

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-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;methane is C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(F)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-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;methane?

The InChIKey is KOMUELJJLBPQKL-AMAPTOPXSA-N. The full InChI is InChI=1S/C21H17F5N2O2.C21H19F3N2O2.C20H17ClF2N2O2.CH4/c1-20(30,11-28-6-5-13-9-15(22)16(23)10-18(13)28)19(29)8-12-3-4-17(27-2)14(7-12)21(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;/h3-4,7,9-10,30H,5-6,8,11H2,1H3;3-8,11,28H,9-10,12-13H2,1H3;3-4,7,9-10,27H,5-6,8,11H2,1H3;1H4/t3*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-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;methane?

(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;methane has a molecular weight of 1219.62 g/mol, XLogP of 13.37, 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-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;methane is sourced from PubChem (CID 159194594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).