(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one

C20H18ClFN2O2 — CID 146872961

IUPAC(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3ccc(F)cc32)cc1Cl
InChIInChI=1S/C20H18ClFN2O2/c1-20(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/h3-6,9,11,26H,7-8,10,12H2,1H3/t20-/m0/s1
InChIKeySORGIOHQSPGCMO-FQEVSTJZSA-N
MW372.83 g/mol
LogP3.96
Rot. Bonds5

About (3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-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 (PubChem CID 146872961) has the molecular formula C20H18ClFN2O2 and a molecular weight of 372.83 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one
PubChem CID146872961
Molecular FormulaC20H18ClFN2O2
Molecular Weight372.83 g/mol
Exact Mass372.10
IUPAC Name(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3ccc(F)cc32)cc1Cl
InChIInChI=1S/C20H18ClFN2O2/c1-20(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/h3-6,9,11,26H,7-8,10,12H2,1H3/t20-/m0/s1
InChIKeySORGIOHQSPGCMO-FQEVSTJZSA-N
XLogP3.96
TPSA44.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Chloro-1-[3-(diethylamino)propyl]-3-(2-fluorophenyl)-3-hydroxyindol-2-one
CID 18518661
(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)-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)-3-[3-(3-chloro-2,4-difluorophenyl)propanoyl]-3-hydroxy-1-phenylpyrrolidin-2-one
CID 147416214
(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)-3-[3-(3-chloro-5-fluorophenyl)propyl]-3-hydroxy-1-phenylpyrrolidin-2-one
CID 147658029
(3R)-3-[3-(3-chloro-5-fluorophenyl)propyl]-3-hydroxy-1-phenylpyrrolidin-2-one
CID 147658030

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one?
The IUPAC name of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one (CID 146872961) is (3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one.
What is the SMILES notation for (3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one?
The canonical SMILES for (3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3ccc(F)cc32)cc1Cl.
What is the InChIKey of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one?
The InChIKey is SORGIOHQSPGCMO-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H18ClFN2O2/c1-20(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/h3-6,9,11,26H,7-8,10,12H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-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 has a molecular weight of 372.83 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one is sourced from PubChem (CID 146872961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).