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

• ChemBase ID: 206078
• Molecular Formular: C28H24BrN3O3
• Molecular Mass: 530.41246
• Monoisotopic Mass: 529.10010364
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(Br)ccc1)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)c1nc(c2cccc(c2)Br)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C28H24BrN3O3/c1-34-24-11-10-17(14-25(24)35-2)12-13-30-28(33)23-16-21-20-8-3-4-9-22(20)31-27(21)26(32-23)18-6-5-7-19(29)15-18/h3-11,14-16,31H,12-13H2,1-2H3,(H,30,33)
• InChIKey: CPFXYYPRBRLNHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261988
• PubChem CID: 5582226

CALCULATED PROPERTIES

• Acid pKa: 12.359839
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.832999
• LogD (pH = 7.4): 5.832996
• Log P: 5.833
• Molar Refractivity: 139.5994 cm^3
• Polarizability: 56.8904 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