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

• ChemBase ID: 204206
• Molecular Formular: C28H25N3O
• Molecular Mass: 419.5176
• Monoisotopic Mass: 419.19976244
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCCc1ccccc1)c1c(C)cccc1
• Canonical SMILES: O=C(c1nc(c2ccccc2C)c2c(c1)c1ccccc1[nH]2)NCCCc1ccccc1
• InChI: InChI=1S/C28H25N3O/c1-19-10-5-6-14-21(19)26-27-23(22-15-7-8-16-24(22)30-27)18-25(31-26)28(32)29-17-9-13-20-11-3-2-4-12-20/h2-8,10-12,14-16,18,30H,9,13,17H2,1H3,(H,29,32)
• InChIKey: CAWAARXVFKLUMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260116
• PubChem CID: 5574729

CALCULATED PROPERTIES

• Acid pKa: 12.383119
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.337577
• LogD (pH = 7.4): 6.337576
• Log P: 6.33758
• Molar Refractivity: 128.6924 cm^3
• Polarizability: 53.073677 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