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

• ChemBase ID: 338873
• Molecular Formular: C21H22N2O
• Molecular Mass: 318.41218
• Monoisotopic Mass: 318.17321333
• SMILES: N1(C(=O)c2cc3n(ccc3cc2)C)C(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccc1C)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C21H22N2O/c1-15-6-3-4-7-18(15)19-8-5-12-23(19)21(24)17-10-9-16-11-13-22(2)20(16)14-17/h3-4,6-7,9-11,13-14,19H,5,8,12H2,1-2H3
• InChIKey: CBVXOHOMFJNLBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2971354
• LogD (pH = 7.4): 4.2971354
• Log P: 4.2971354
• Molar Refractivity: 97.778 cm^3
• Polarizability: 38.179596 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: 3.22
• LOG S: -4.27
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 2