5-methoxy-N,1-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-indole-2-carboxamide

• ChemBase ID: 788586
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C23H27N3O2/c1-24-14-17-8-6-5-7-16(17)11-19(24)15-25(2)23(27)22-13-18-12-20(28-4)9-10-21(18)26(22)3/h5-10,12-13,19H,11,14-15H2,1-4H3
• InChIKey: SSMHJCSEIQSMKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-N,1-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 5-methoxy-N,1-dimethyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]indole-2-carboxamide
• Synonyms: 5-methoxy-N,1-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.023184
• LogD (pH = 7.4): 2.7268014
• Log P: 3.1987793
• Molar Refractivity: 112.8652 cm^3
• Polarizability: 44.11427 Å^3
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.2
• LOG S: -3.83
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 4