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

• ChemBase ID: 210339
• Molecular Formular: C22H19N3O
• Molecular Mass: 341.40576
• Monoisotopic Mass: 341.15281224
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)c1nc(c2ccc(cc2)C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H19N3O/c1-3-12-23-22(26)19-13-17-16-6-4-5-7-18(16)24-21(17)20(25-19)15-10-8-14(2)9-11-15/h3-11,13,24H,1,12H2,2H3,(H,23,26)
• InChIKey: UKMPOQHANVLZEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266249
• PubChem CID: 5579668

CALCULATED PROPERTIES

• Acid pKa: 12.397126
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.6111207
• LogD (pH = 7.4): 4.611123
• Log P: 4.611127
• Molar Refractivity: 103.8865 cm^3
• Polarizability: 43.198902 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds