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

C21H17ClF4N2O2 — CID 148676516

IUPAC(3S)-4-(5-chloro-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)CN2CCc3cc(Cl)c(F)cc32)cc1C(F)(F)F
InChIInChI=1S/C21H17ClF4N2O2/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/h3-4,7,9-10,30H,5-6,8,11H2,1H3/t20-/m0/s1
InChIKeyNQTGRUUGDHCCSL-FQEVSTJZSA-N
MW440.82 g/mol
LogP4.97
Rot. Bonds5

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)-4-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one (PubChem CID 148676516) has the molecular formula C21H17ClF4N2O2 and a molecular weight of 440.82 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.

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
PubChem CID148676516
Molecular FormulaC21H17ClF4N2O2
Molecular Weight440.82 g/mol
Exact Mass440.09
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
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(Cl)c(F)cc32)cc1C(F)(F)F
InChIInChI=1S/C21H17ClF4N2O2/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/h3-4,7,9-10,30H,5-6,8,11H2,1H3/t20-/m0/s1
InChIKeyNQTGRUUGDHCCSL-FQEVSTJZSA-N
XLogP4.97
TPSA44.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.82
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(4-methylphenyl)pyrrolidin-2-one
CID 118580170
(3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(2-methylphenyl)pyrrolidin-2-one
CID 146863931
(3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(2-methylphenyl)pyrrolidin-2-one
CID 146863932
(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one
CID 146872961
(3S)-4-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
CID 147229305
(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one
CID 147255916
(3S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 147268670
(3S)-4-(2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
CID 147489769
(3S)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
CID 147559498
(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one
CID 147815890
(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-6-phenyl-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one
CID 148133687
(3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 148219239

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?
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 (CID 148676516) is (3S)-4-(5-chloro-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?
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 is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(Cl)c(F)cc32)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?
The InChIKey is NQTGRUUGDHCCSL-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H17ClF4N2O2/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/h3-4,7,9-10,30H,5-6,8,11H2,1H3/t20-/m0/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)-4-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one has a molecular weight of 440.82 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 148676516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).