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

• ChemBase ID: 207385
• Molecular Formular: C28H25N3O2
• Molecular Mass: 435.517
• Monoisotopic Mass: 435.19467706
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCCc1ccccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C28H25N3O2/c1-33-25-16-8-6-14-21(25)26-27-22(20-13-5-7-15-23(20)30-27)18-24(31-26)28(32)29-17-9-12-19-10-3-2-4-11-19/h2-8,10-11,13-16,18,30H,9,12,17H2,1H3,(H,29,32)
• InChIKey: QJZLIFVJZZOCSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263295
• PubChem CID: 5577190

CALCULATED PROPERTIES

• Acid pKa: 12.200209
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.6664863
• LogD (pH = 7.4): 5.6664815
• Log P: 5.666487
• Molar Refractivity: 130.1144 cm^3
• Polarizability: 53.76199 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds