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

• ChemBase ID: 207124
• Molecular Formular: C24H18N4O
• Molecular Mass: 378.42592
• Monoisotopic Mass: 378.14806122
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccccc1)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1nc(c2ccccc2)c2c(c1)c1ccccc1[nH]2)NCc1cccnc1
• InChI: InChI=1S/C24H18N4O/c29-24(26-15-16-7-6-12-25-14-16)21-13-19-18-10-4-5-11-20(18)27-23(19)22(28-21)17-8-2-1-3-9-17/h1-14,27H,15H2,(H,26,29)
• InChIKey: ZGDDRZHMTWSLPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263034
• PubChem CID: 5576856

CALCULATED PROPERTIES

• Acid pKa: 12.374619
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8007238
• LogD (pH = 7.4): 3.8722386
• Log P: 3.8732564
• Molar Refractivity: 112.1383 cm^3
• Polarizability: 46.650467 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds