N-benzyl-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 190827
• Molecular Formular: C20H17N3O
• Molecular Mass: 315.36848
• Monoisotopic Mass: 315.13716218
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCc1ccccc1)C
• Canonical SMILES: O=C(c1nc(C)c2c(c1)c1ccccc1[nH]2)NCc1ccccc1
• InChI: InChI=1S/C20H17N3O/c1-13-19-16(15-9-5-6-10-17(15)23-19)11-18(22-13)20(24)21-12-14-7-3-2-4-8-14/h2-11,23H,12H2,1H3,(H,21,24)
• InChIKey: YHGLSWRENUHZQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: N-benzyl-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164246737
• PubChem CID: 5416831

CALCULATED PROPERTIES

• Acid pKa: 12.9162445
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1891422
• LogD (pH = 7.4): 3.1892211
• Log P: 3.1892233
• Molar Refractivity: 94.1225 cm^3
• Polarizability: 38.286087 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds