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

• ChemBase ID: 206628
• Molecular Formular: C25H23N5O2
• Molecular Mass: 425.48242
• Monoisotopic Mass: 425.185175
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(OC)ccc1)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cccc(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCn1ccnc1
• InChI: InChI=1S/C25H23N5O2/c1-32-18-7-4-6-17(14-18)23-24-20(19-8-2-3-9-21(19)28-24)15-22(29-23)25(31)27-10-5-12-30-13-11-26-16-30/h2-4,6-9,11,13-16,28H,5,10,12H2,1H3,(H,27,31)
• InChIKey: NYJLQOCWGWWQNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262538
• PubChem CID: 6314230

CALCULATED PROPERTIES

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.346439
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6428306
• LogD (pH = 7.4): 3.1070013
• Log P: 3.175671
• Molar Refractivity: 122.9517 cm^3
• Polarizability: 50.4711 Å^3
• Polar Surface Area: 84.83 Å^2

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds