6-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-1-methyl-1H-indole

• ChemBase ID: 502848
• Molecular Formular: C20H19ClN2O
• Molecular Mass: 338.83066
• Monoisotopic Mass: 338.11859092
• SMILES: N1(C(=O)c2cc3n(ccc3cc2)C)CC(c2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)N1CCC(C1)c1ccccc1Cl
• InChI: InChI=1S/C20H19ClN2O/c1-22-10-8-14-6-7-15(12-19(14)22)20(24)23-11-9-16(13-23)17-4-2-3-5-18(17)21/h2-8,10,12,16H,9,11,13H2,1H3
• InChIKey: GRDPTXBJZFNHHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-1-methyl-1H-indole
• IUPAC Traditional name: 6-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-1-methylindole
• Synonyms: 6-{[3-(2-chlorophenyl)-1-pyrrolidinyl]carbonyl}-1-methyl-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.102295
• LogD (pH = 7.4): 4.1022954
• Log P: 4.1022954
• Molar Refractivity: 97.8254 cm^3
• Polarizability: 38.23151 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.39
• LOG S: -4.57
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 2