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

• ChemBase ID: 205147
• Molecular Formular: C28H25N3O3
• Molecular Mass: 451.5164
• Monoisotopic Mass: 451.18959168
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OCC)OC)C(=O)NCc1ccccc1
• Canonical SMILES: CCOc1ccc(cc1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C28H25N3O3/c1-3-34-24-14-13-19(15-25(24)33-2)26-27-21(20-11-7-8-12-22(20)30-27)16-23(31-26)28(32)29-17-18-9-5-4-6-10-18/h4-16,30H,3,17H2,1-2H3,(H,29,32)
• InChIKey: JHTJQVVZTLHCEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261057
• PubChem CID: 5575633

CALCULATED PROPERTIES

• Acid pKa: 12.3789625
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.132389
• LogD (pH = 7.4): 5.13239
• Log P: 5.1323943
• Molar Refractivity: 131.9702 cm^3
• Polarizability: 54.3695 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds