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

• ChemBase ID: 210945
• Molecular Formular: C22H21N3O
• Molecular Mass: 343.42164
• Monoisotopic Mass: 343.16846231
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)c1nc(c2ccc(cc2)C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H21N3O/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/h4-11,13,24H,3,12H2,1-2H3,(H,23,26)
• InChIKey: XZZQZTFXIPMMHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266855
• PubChem CID: 5580301

CALCULATED PROPERTIES

• Acid pKa: 12.4001465
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.7592015
• LogD (pH = 7.4): 4.7592034
• Log P: 4.7592072
• Molar Refractivity: 103.9964 cm^3
• Polarizability: 43.424744 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