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

• ChemBase ID: 207844
• Molecular Formular: C27H23N3O
• Molecular Mass: 405.49102
• Monoisotopic Mass: 405.18411237
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NCCc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C27H23N3O/c1-18-11-13-20(14-12-18)25-26-22(21-9-5-6-10-23(21)29-26)17-24(30-25)27(31)28-16-15-19-7-3-2-4-8-19/h2-14,17,29H,15-16H2,1H3,(H,28,31)
• InChIKey: DRWBBKSJQOEQRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263754
• PubChem CID: 5577530

CALCULATED PROPERTIES

• Acid pKa: 12.399929
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.8930054
• LogD (pH = 7.4): 5.8930073
• Log P: 5.8930116
• Molar Refractivity: 124.0914 cm^3
• Polarizability: 51.225994 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds