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

• ChemBase ID: 208563
• Molecular Formular: C28H25N3O2
• Molecular Mass: 435.517
• Monoisotopic Mass: 435.19467706
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)OC)C(=O)NCCCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C28H25N3O2/c1-33-21-15-13-20(14-16-21)26-27-23(22-11-5-6-12-24(22)30-27)18-25(31-26)28(32)29-17-7-10-19-8-3-2-4-9-19/h2-6,8-9,11-16,18,30H,7,10,17H2,1H3,(H,29,32)
• InChIKey: MNEWCLXTTXZGNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264473
• PubChem CID: 5578047

CALCULATED PROPERTIES

• Acid pKa: 12.413134
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.6664805
• LogD (pH = 7.4): 5.6664834
• Log P: 5.666487
• Molar Refractivity: 130.1144 cm^3
• Polarizability: 53.754486 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