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

• ChemBase ID: 206887
• Molecular Formular: C29H27N3O
• Molecular Mass: 433.54418
• Monoisotopic Mass: 433.2154125
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCCCc1ccccc1)CCc1ccccc1
• Canonical SMILES: O=C(c1nc(CCc2ccccc2)c2c(c1)c1ccccc1[nH]2)NCCCc1ccccc1
• InChI: InChI=1S/C29H27N3O/c33-29(30-19-9-14-21-10-3-1-4-11-21)27-20-24-23-15-7-8-16-25(23)32-28(24)26(31-27)18-17-22-12-5-2-6-13-22/h1-8,10-13,15-16,20,32H,9,14,17-19H2,(H,30,33)
• InChIKey: AOMVDASPOTVIQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262797
• PubChem CID: 5576676

CALCULATED PROPERTIES

• Acid pKa: 12.842571
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.20131
• LogD (pH = 7.4): 6.2013597
• Log P: 6.2013617
• Molar Refractivity: 132.8014 cm^3
• Polarizability: 53.3925 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds