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

• ChemBase ID: 500042
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N1C(c2c(C)cccc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)N1CCCC1c1ccccc1C
• InChI: InChI=1S/C22H24N2O2/c1-15-7-4-5-8-18(15)19-9-6-12-24(19)22(25)21-13-16-10-11-17(26-3)14-20(16)23(21)2/h4-5,7-8,10-11,13-14,19H,6,9,12H2,1-3H3
• InChIKey: CXQGSTCPBPAMEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.059465
• LogD (pH = 7.4): 4.0594654
• Log P: 4.0594654
• Molar Refractivity: 104.1187 cm^3
• Polarizability: 40.66912 Å^3
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.77
• LOG S: -4.11
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 3