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

• ChemBase ID: 209949
• Molecular Formular: C22H19N3O
• Molecular Mass: 341.40576
• Monoisotopic Mass: 341.15281224
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NC1CC1
• Canonical SMILES: Cc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC1CC1
• InChI: InChI=1S/C22H19N3O/c1-13-6-8-14(9-7-13)20-21-17(16-4-2-3-5-18(16)24-21)12-19(25-20)22(26)23-15-10-11-15/h2-9,12,15,24H,10-11H2,1H3,(H,23,26)
• InChIKey: FEVZGMXDFPQCGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265859
• PubChem CID: 5579027

CALCULATED PROPERTIES

• Acid pKa: 12.397647
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.3454356
• LogD (pH = 7.4): 4.3454375
• Log P: 4.3454413
• Molar Refractivity: 101.935 cm^3
• Polarizability: 42.67534 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds