1-(2-ethoxyphenyl)-N-[(2-methoxyphenyl)methyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 206905
• Molecular Formular: C28H25N3O3
• Molecular Mass: 451.5164
• Monoisotopic Mass: 451.18959168
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCc1c(OC)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccccc1OC
• InChI: InChI=1S/C28H25N3O3/c1-3-34-25-15-9-6-12-20(25)26-27-21(19-11-5-7-13-22(19)30-27)16-23(31-26)28(32)29-17-18-10-4-8-14-24(18)33-2/h4-16,30H,3,17H2,1-2H3,(H,29,32)
• InChIKey: JNLCJADVWICOES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyphenyl)-N-[(2-methoxyphenyl)methyl]-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: 1-(2-ethoxyphenyl)-N-[(2-methoxyphenyl)methyl]-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164262815
• PubChem CID: 5576701

CALCULATED PROPERTIES

• Acid pKa: 12.195908
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.1323934
• LogD (pH = 7.4): 5.132388
• Log P: 5.1323943
• Molar Refractivity: 131.9702 cm^3
• Polarizability: 54.373592 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