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

• ChemBase ID: 209820
• Molecular Formular: C28H25N3O2
• Molecular Mass: 435.517
• Monoisotopic Mass: 435.19467706
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1nc(c2ccc(cc2)C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C28H25N3O2/c1-18-7-11-20(12-8-18)26-27-23(22-5-3-4-6-24(22)30-27)17-25(31-26)28(32)29-16-15-19-9-13-21(33-2)14-10-19/h3-14,17,30H,15-16H2,1-2H3,(H,29,32)
• InChIKey: DHGCGNYPUIJTCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265730
• PubChem CID: 5578888

CALCULATED PROPERTIES

• Acid pKa: 12.399929
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.735334
• LogD (pH = 7.4): 5.7353363
• Log P: 5.73534
• Molar Refractivity: 130.5546 cm^3
• Polarizability: 53.67247 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds