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

C144H125Cl4F19N14O14 — CID 157192957

IUPAC(3S)-4-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(4-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-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)CN2CCc3c(F)cccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3c(F)cccc32)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(Cl)c(F)cc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(F)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(F)ccc32)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3ccc(F)cc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3ccc(F)cc32)cc1Cl
InChIInChI=1S/C21H17ClF4N2O2.3C21H18F4N2O2.3C20H18ClFN2O2/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(29,12-27-8-7-14-4-5-15(22)11-18(14)27)19(28)10-13-3-6-17(26-2)16(9-13)21(23,24)25;1-20(29,12-27-8-7-14-11-15(22)4-6-18(14)27)19(28)10-13-3-5-17(26-2)16(9-13)21(23,24)25;1-20(29,12-27-9-8-14-16(22)4-3-5-18(14)27)19(28)11-13-6-7-17(26-2)15(10-13)21(23,24)25;1-20(26,12-24-8-7-14-4-5-15(22)11-18(14)24)19(25)10-13-3-6-17(23-2)16(21)9-13;1-20(26,12-24-8-7-14-11-15(22)4-6-18(14)24)19(25)10-13-3-5-17(23-2)16(21)9-13;1-20(26,12-24-9-8-14-16(22)4-3-5-18(14)24)19(25)11-13-6-7-17(23-2)15(21)10-13/h3-4,7,9-10,30H,5-6,8,11H2,1H3;2*3-6,9,11,29H,7-8,10,12H2,1H3;3-7,10,29H,8-9,11-12H2,1H3;2*3-6,9,11,26H,7-8,10,12H2,1H3;3-7,10,26H,8-9,11-12H2,1H3/t7*20-/m0000000/s1
InChIKeyAPXLCTJQGXXYHK-HCLUTIEGSA-N
MW2778.44 g/mol
LogP29.80
Rot. Bonds35

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

(3S)-4-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(4-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one (PubChem CID 157192957) has the molecular formula C144H125Cl4F19N14O14 and a molecular weight of 2778.44 g/mol. Its IUPAC name is (3S)-4-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(4-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-4-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(4-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
PubChem CID157192957
Molecular FormulaC144H125Cl4F19N14O14
Molecular Weight2778.44 g/mol
Exact Mass2774.80
IUPAC Name(3S)-4-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(4-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-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)CN2CCc3c(F)cccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3c(F)cccc32)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(Cl)c(F)cc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(F)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(F)ccc32)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3ccc(F)cc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3ccc(F)cc32)cc1Cl
InChIInChI=1S/C21H17ClF4N2O2.3C21H18F4N2O2.3C20H18ClFN2O2/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(29,12-27-8-7-14-4-5-15(22)11-18(14)27)19(28)10-13-3-6-17(26-2)16(9-13)21(23,24)25;1-20(29,12-27-8-7-14-11-15(22)4-6-18(14)27)19(28)10-13-3-5-17(26-2)16(9-13)21(23,24)25;1-20(29,12-27-9-8-14-16(22)4-3-5-18(14)27)19(28)11-13-6-7-17(26-2)15(10-13)21(23,24)25;1-20(26,12-24-8-7-14-4-5-15(22)11-18(14)24)19(25)10-13-3-6-17(23-2)16(21)9-13;1-20(26,12-24-8-7-14-11-15(22)4-6-18(14)24)19(25)10-13-3-5-17(23-2)16(21)9-13;1-20(26,12-24-9-8-14-16(22)4-3-5-18(14)24)19(25)11-13-6-7-17(23-2)15(21)10-13/h3-4,7,9-10,30H,5-6,8,11H2,1H3;2*3-6,9,11,29H,7-8,10,12H2,1H3;3-7,10,29H,8-9,11-12H2,1H3;2*3-6,9,11,26H,7-8,10,12H2,1H3;3-7,10,26H,8-9,11-12H2,1H3/t7*20-/m0000000/s1
InChIKeyAPXLCTJQGXXYHK-HCLUTIEGSA-N
XLogP29.80
TPSA314.30 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds35
Heavy Atoms195
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002778.44
LogP ≤ 529.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(4-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The IUPAC name of (3S)-4-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(4-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one (CID 157192957) is (3S)-4-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(4-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one.
What is the SMILES notation for (3S)-4-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(4-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The canonical SMILES for (3S)-4-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(4-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-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)CN2CCc3c(F)cccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3c(F)cccc32)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(Cl)c(F)cc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(F)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(F)ccc32)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3ccc(F)cc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3ccc(F)cc32)cc1Cl.
What is the InChIKey of (3S)-4-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(4-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The InChIKey is APXLCTJQGXXYHK-HCLUTIEGSA-N. The full InChI is InChI=1S/C21H17ClF4N2O2.3C21H18F4N2O2.3C20H18ClFN2O2/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(29,12-27-8-7-14-4-5-15(22)11-18(14)27)19(28)10-13-3-6-17(26-2)16(9-13)21(23,24)25;1-20(29,12-27-8-7-14-11-15(22)4-6-18(14)27)19(28)10-13-3-5-17(26-2)16(9-13)21(23,24)25;1-20(29,12-27-9-8-14-16(22)4-3-5-18(14)27)19(28)11-13-6-7-17(26-2)15(10-13)21(23,24)25;1-20(26,12-24-8-7-14-4-5-15(22)11-18(14)24)19(25)10-13-3-6-17(23-2)16(21)9-13;1-20(26,12-24-8-7-14-11-15(22)4-6-18(14)24)19(25)10-13-3-5-17(23-2)16(21)9-13;1-20(26,12-24-9-8-14-16(22)4-3-5-18(14)24)19(25)11-13-6-7-17(23-2)15(21)10-13/h3-4,7,9-10,30H,5-6,8,11H2,1H3;2*3-6,9,11,29H,7-8,10,12H2,1H3;3-7,10,29H,8-9,11-12H2,1H3;2*3-6,9,11,26H,7-8,10,12H2,1H3;3-7,10,26H,8-9,11-12H2,1H3/t7*20-/m0000000/s1.
What are the key properties of (3S)-4-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(4-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
(3S)-4-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(4-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one has a molecular weight of 2778.44 g/mol, XLogP of 29.80, 35 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-4-(4-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 157192957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).