N-{[3-(dimethylamino)phenyl]methyl}-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase ID: 555500
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCc1cc(N(C)C)ccc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCc1cccc(c1)N(C)C
• InChI: InChI=1S/C20H23N3O2/c1-22(2)16-7-5-6-14(10-16)13-21-20(24)19-12-15-11-17(25-4)8-9-18(15)23(19)3/h5-12H,13H2,1-4H3,(H,21,24)
• InChIKey: BKKNIOZOWTUEOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(dimethylamino)phenyl]methyl}-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-{[3-(dimethylamino)phenyl]methyl}-5-methoxy-1-methylindole-2-carboxamide
• Synonyms: N-[3-(dimethylamino)benzyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972659
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.896206
• LogD (pH = 7.4): 2.9639118
• Log P: 2.964847
• Molar Refractivity: 101.3982 cm^3
• Polarizability: 38.919666 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.92
• LOG S: -4.15
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 5