1-(4-methoxyphenyl)-N-phenyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 187310
• Molecular Formular: C25H23N3O2
• Molecular Mass: 397.46902
• Monoisotopic Mass: 397.17902699
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1ccc(cc1)OC)C(=O)Nc1ccccc1
• Canonical SMILES: COc1ccc(cc1)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C25H23N3O2/c1-30-18-13-11-16(12-14-18)23-24-20(19-9-5-6-10-21(19)27-24)15-22(28-23)25(29)26-17-7-3-2-4-8-17/h2-14,22-23,27-28H,15H2,1H3,(H,26,29)
• InChIKey: NBQRFAPKEVRLBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-N-phenyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: 1-(4-methoxyphenyl)-N-phenyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164243220
• PubChem CID: 3806434

CALCULATED PROPERTIES

• Acid pKa: 13.346995
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.9933896
• LogD (pH = 7.4): 4.236907
• Log P: 4.341057
• Molar Refractivity: 118.4328 cm^3
• Polarizability: 46.64321 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds