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

• ChemBase ID: 206680
• Molecular Formular: C24H21N5O
• Molecular Mass: 395.45644
• Monoisotopic Mass: 395.17461032
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccccc1)C(=O)NCCCn1cncc1
• Canonical SMILES: O=C(c1nc(c2ccccc2)c2c(c1)c1ccccc1[nH]2)NCCCn1ccnc1
• InChI: InChI=1S/C24H21N5O/c30-24(26-11-6-13-29-14-12-25-16-29)21-15-19-18-9-4-5-10-20(18)27-23(19)22(28-21)17-7-2-1-3-8-17/h1-5,7-10,12,14-16,27H,6,11,13H2,(H,26,30)
• InChIKey: VNPAHKVBYZGVPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262590
• PubChem CID: 5928122

CALCULATED PROPERTIES

• Acid pKa: 12.378085
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8005009
• LogD (pH = 7.4): 3.2646728
• Log P: 3.3333423
• Molar Refractivity: 116.4885 cm^3
• Polarizability: 48.000458 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