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

• ChemBase ID: 206849
• Molecular Formular: C28H24ClN3O3
• Molecular Mass: 485.96146
• Monoisotopic Mass: 485.15061932
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OCC)OC)C(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: CCOc1ccc(cc1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C28H24ClN3O3/c1-3-35-24-12-11-18(14-25(24)34-2)26-27-21(20-9-4-5-10-22(20)31-27)15-23(32-26)28(33)30-16-17-7-6-8-19(29)13-17/h4-15,31H,3,16H2,1-2H3,(H,30,33)
• InChIKey: JLUNXSBCGREVOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262759
• PubChem CID: 5576642

CALCULATED PROPERTIES

• Acid pKa: 12.37895
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.7364335
• LogD (pH = 7.4): 5.736435
• Log P: 5.7364388
• Molar Refractivity: 136.775 cm^3
• Polarizability: 56.16278 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