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

• ChemBase ID: 207591
• Molecular Formular: C20H17N3O2
• Molecular Mass: 331.36788
• Monoisotopic Mass: 331.1320768
• SMILES: [nH]1c2c(c3c1cccc3)cc(nc2)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1ncc2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H17N3O2/c1-25-14-8-6-13(7-9-14)11-22-20(24)18-10-16-15-4-2-3-5-17(15)23-19(16)12-21-18/h2-10,12,23H,11H2,1H3,(H,22,24)
• InChIKey: YPCGDAKLBMCSDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263501
• PubChem CID: 1780180

CALCULATED PROPERTIES

• Acid pKa: 12.414749
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9001667
• LogD (pH = 7.4): 2.900178
• Log P: 2.9001818
• Molar Refractivity: 95.9942 cm^3
• Polarizability: 38.9917 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds