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

• ChemBase ID: 210313
• Molecular Formular: C28H25N3O
• Molecular Mass: 419.5176
• Monoisotopic Mass: 419.19976244
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NCCCc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C28H25N3O/c1-19-13-15-21(16-14-19)26-27-23(22-11-5-6-12-24(22)30-27)18-25(31-26)28(32)29-17-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-16,18,30H,7,10,17H2,1H3,(H,29,32)
• InChIKey: XEHGDJBUDNEFRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266223
• PubChem CID: 5579629

CALCULATED PROPERTIES

• Acid pKa: 12.400134
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.337574
• LogD (pH = 7.4): 6.337576
• Log P: 6.33758
• Molar Refractivity: 128.6924 cm^3
• Polarizability: 53.072628 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