(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-(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

C83H70Cl2F14N8O8 — CID 160955764

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-(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
SMILES[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)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
InChIInChI=1S/C21H17ClF4N2O2.C21H17F5N2O2.C21H19F3N2O2.C20H17ClF2N2O2/c2*1-20(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/h2*3-4,7,9-10,30H,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/t4*20-/m0000/s1
InChIKeySWJBVKFHYCNBQX-GDSIRYQXSA-N
MW1644.40 g/mol
LogP17.71
Rot. Bonds20

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-(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

(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-(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 (PubChem CID 160955764) has the molecular formula C83H70Cl2F14N8O8 and a molecular weight of 1644.40 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-(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.

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-(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
PubChem CID160955764
Molecular FormulaC83H70Cl2F14N8O8
Molecular Weight1644.40 g/mol
Exact Mass1642.45
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-(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
SMILES[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)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
InChIInChI=1S/C21H17ClF4N2O2.C21H17F5N2O2.C21H19F3N2O2.C20H17ClF2N2O2/c2*1-20(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/h2*3-4,7,9-10,30H,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/t4*20-/m0000/s1
InChIKeySWJBVKFHYCNBQX-GDSIRYQXSA-N
XLogP17.71
TPSA179.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001644.40
LogP ≤ 517.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-(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 with MolForge

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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-(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?
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-(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 (CID 160955764) 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-(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.
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-(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?
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-(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 is [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)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)-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-(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?
The InChIKey is SWJBVKFHYCNBQX-GDSIRYQXSA-N. The full InChI is InChI=1S/C21H17ClF4N2O2.C21H17F5N2O2.C21H19F3N2O2.C20H17ClF2N2O2/c2*1-20(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/h2*3-4,7,9-10,30H,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/t4*20-/m0000/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-(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?
(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-(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 has a molecular weight of 1644.40 g/mol, XLogP of 17.71, 20 rotatable bonds, 4 hydrogen bond donors, and 12 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-(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 is sourced from PubChem (CID 160955764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).