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

• ChemBase ID: 208107
• Molecular Formular: C28H25N3O3
• Molecular Mass: 451.5164
• Monoisotopic Mass: 451.18959168
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)OC)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1nc(c2ccc(cc2)OC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C28H25N3O3/c1-33-20-11-7-18(8-12-20)15-16-29-28(32)25-17-23-22-5-3-4-6-24(22)30-27(23)26(31-25)19-9-13-21(34-2)14-10-19/h3-14,17,30H,15-16H2,1-2H3,(H,29,32)
• InChIKey: MXYDKANYHCXEAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264017
• PubChem CID: 5577766

CALCULATED PROPERTIES

• Acid pKa: 12.412929
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.064241
• LogD (pH = 7.4): 5.064244
• Log P: 5.0642476
• Molar Refractivity: 131.9766 cm^3
• Polarizability: 54.368187 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