N-(2-methoxyphenyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxamide

• ChemBase ID: 192827
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)Nc2c(OC)cccc2)C1
• Canonical SMILES: COc1ccccc1NC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H19N3O2/c1-24-18-9-5-4-8-17(18)21-19(23)22-11-10-16-14(12-22)13-6-2-3-7-15(13)20-16/h2-9,20H,10-12H2,1H3,(H,21,23)
• InChIKey: PPGHVBQKPMYGQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyphenyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxamide
• IUPAC Traditional name: N-(2-methoxyphenyl)-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxamide

Database IDs

• PubChem SID: 164248737
• PubChem CID: 906336

CALCULATED PROPERTIES

• Acid pKa: 11.861682
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7215147
• LogD (pH = 7.4): 2.7215006
• Log P: 2.7215147
• Molar Refractivity: 94.8509 cm^3
• Polarizability: 36.619724 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds