1-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 204455
• Molecular Formular: C28H25N3O3
• Molecular Mass: 451.5164
• Monoisotopic Mass: 451.18959168
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OC)OC)C(=O)NCCc1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C28H25N3O3/c1-33-24-13-12-19(16-25(24)34-2)26-27-21(20-10-6-7-11-22(20)30-27)17-23(31-26)28(32)29-15-14-18-8-4-3-5-9-18/h3-13,16-17,30H,14-15H2,1-2H3,(H,29,32)
• InChIKey: NVPXXTXXKGAYMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260365
• PubChem CID: 5574907

CALCULATED PROPERTIES

• Acid pKa: 12.382607
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.064242
• LogD (pH = 7.4): 5.0642433
• Log P: 5.0642476
• Molar Refractivity: 131.9766 cm^3
• Polarizability: 54.37178 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