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

• ChemBase ID: 207848
• Molecular Formular: C28H25N3O3
• Molecular Mass: 451.5164
• Monoisotopic Mass: 451.18959168
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCc1ccccc1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C28H25N3O3/c1-33-19-12-13-21(25(16-19)34-2)26-27-22(20-10-6-7-11-23(20)30-27)17-24(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: FMOJTWXIGFJQBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263758
• PubChem CID: 5577532

CALCULATED PROPERTIES

• Acid pKa: 12.2357855
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.064246
• LogD (pH = 7.4): 5.064242
• Log P: 5.0642476
• Molar Refractivity: 131.9766 cm^3
• Polarizability: 54.374264 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