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

• ChemBase ID: 208872
• Molecular Formular: C23H23N3O
• Molecular Mass: 357.44822
• Monoisotopic Mass: 357.18411237
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nc(c2ccc(cc2)C)c2c(c1)c1ccccc1[nH]2)C
• InChI: InChI=1S/C23H23N3O/c1-14(2)13-24-23(27)20-12-18-17-6-4-5-7-19(17)25-22(18)21(26-20)16-10-8-15(3)9-11-16/h4-12,14,25H,13H2,1-3H3,(H,24,27)
• InChIKey: WEDAZLFTSJLFLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264782
• PubChem CID: 5582482

CALCULATED PROPERTIES

• Acid pKa: 12.399974
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.124174
• LogD (pH = 7.4): 5.1241765
• Log P: 5.1241803
• Molar Refractivity: 108.468 cm^3
• Polarizability: 45.2713 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds