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

• ChemBase ID: 209736
• Molecular Formular: C25H23N5O
• Molecular Mass: 409.48302
• Monoisotopic Mass: 409.19026038
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NCCCn1cncc1
• Canonical SMILES: Cc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C25H23N5O/c1-17-7-9-18(10-8-17)23-24-20(19-5-2-3-6-21(19)28-24)15-22(29-23)25(31)27-11-4-13-30-14-12-26-16-30/h2-3,5-10,12,14-16,28H,4,11,13H2,1H3,(H,27,31)
• InChIKey: VGYLLXBTWFXZFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265646
• PubChem CID: 6216768

CALCULATED PROPERTIES

• Acid pKa: 12.400107
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3139215
• LogD (pH = 7.4): 3.7780945
• Log P: 3.8467636
• Molar Refractivity: 121.5297 cm^3
• Polarizability: 49.76445 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds