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

• ChemBase ID: 207590
• Molecular Formular: C27H27N5O3
• Molecular Mass: 469.53498
• Monoisotopic Mass: 469.21138975
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OCC)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: CCOc1ccc(cc1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C27H27N5O3/c1-3-35-23-10-9-18(15-24(23)34-2)25-26-20(19-7-4-5-8-21(19)30-26)16-22(31-25)27(33)29-11-6-13-32-14-12-28-17-32/h4-5,7-10,12,14-17,30H,3,6,11,13H2,1-2H3,(H,29,33)
• InChIKey: GKGFVZJAYZPDHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263500
• PubChem CID: 5917566

CALCULATED PROPERTIES

• Acid pKa: 12.382354
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8419662
• LogD (pH = 7.4): 3.3061383
• Log P: 3.3748076
• Molar Refractivity: 134.1635 cm^3
• Polarizability: 54.798973 Å^3
• Polar Surface Area: 94.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds