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

• ChemBase ID: 208858
• Molecular Formular: C23H23N3O
• Molecular Mass: 357.44822
• Monoisotopic Mass: 357.18411237
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NC(CC)C
• Canonical SMILES: CCC(NC(=O)c1nc(c2ccc(cc2)C)c2c(c1)c1ccccc1[nH]2)C
• InChI: InChI=1S/C23H23N3O/c1-4-15(3)24-23(27)20-13-18-17-7-5-6-8-19(17)25-22(18)21(26-20)16-11-9-14(2)10-12-16/h5-13,15,25H,4H2,1-3H3,(H,24,27)
• InChIKey: PFCCXWOYRUCPOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264768
• PubChem CID: 6216663

CALCULATED PROPERTIES

• Acid pKa: 12.397834
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.1757765
• LogD (pH = 7.4): 5.1757784
• Log P: 5.175782
• Molar Refractivity: 108.4152 cm^3
• Polarizability: 45.27129 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