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

• ChemBase ID: 204988
• Molecular Formular: C27H23N3O
• Molecular Mass: 405.49102
• Monoisotopic Mass: 405.18411237
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccccc1)C(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(c1nc(c2ccccc2)c2c(c1)c1ccccc1[nH]2)NCCCc1ccccc1
• InChI: InChI=1S/C27H23N3O/c31-27(28-17-9-12-19-10-3-1-4-11-19)24-18-22-21-15-7-8-16-23(21)29-26(22)25(30-24)20-13-5-2-6-14-20/h1-8,10-11,13-16,18,29H,9,12,17H2,(H,28,31)
• InChIKey: FOAGZLIQMRAMQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260898
• PubChem CID: 5575481

CALCULATED PROPERTIES

• Acid pKa: 12.378112
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.8241534
• LogD (pH = 7.4): 5.8241544
• Log P: 5.8241587
• Molar Refractivity: 123.6512 cm^3
• Polarizability: 51.31083 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds