1-methyl-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 207599
• Molecular Formular: C19H16N4O
• Molecular Mass: 316.35654
• Monoisotopic Mass: 316.13241115
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCc1cnccc1)C
• Canonical SMILES: O=C(c1nc(C)c2c(c1)c1ccccc1[nH]2)NCc1cccnc1
• InChI: InChI=1S/C19H16N4O/c1-12-18-15(14-6-2-3-7-16(14)23-18)9-17(22-12)19(24)21-11-13-5-4-8-20-10-13/h2-10,23H,11H2,1H3,(H,21,24)
• InChIKey: CVNHGPIVIJJMPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263509
• PubChem CID: 5577312

CALCULATED PROPERTIES

• Acid pKa: 12.9159775
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8989425
• LogD (pH = 7.4): 1.970535
• Log P: 1.9715508
• Molar Refractivity: 91.9656 cm^3
• Polarizability: 37.34177 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds