1-(5-methoxy-1,2-dimethyl-1H-indole-3-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase ID: 508125
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)N1CC(C(C1)(O)C)(C)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)N1CC(C(C1)(C)C)(C)O)c(n2C)C
• InChI: InChI=1S/C19H26N2O3/c1-12-16(14-9-13(24-6)7-8-15(14)20(12)5)17(22)21-10-18(2,3)19(4,23)11-21/h7-9,23H,10-11H2,1-6H3
• InChIKey: HJFLZBGCAKTBHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methoxy-1,2-dimethyl-1H-indole-3-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC Traditional name: 1-(5-methoxy-1,2-dimethylindole-3-carbonyl)-3,4,4-trimethylpyrrolidin-3-ol
• Synonyms: 1-[(5-methoxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]-3,4,4-trimethylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.157426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.145918
• LogD (pH = 7.4): 2.145918
• Log P: 2.1459181
• Molar Refractivity: 94.7823 cm^3
• Polarizability: 37.189945 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.57
• LOG S: -2.95
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2