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

• ChemBase ID: 206572
• Molecular Formular: C29H27N3O3
• Molecular Mass: 465.54298
• Monoisotopic Mass: 465.20524174
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCCc1ccccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C29H27N3O3/c1-34-25-16-8-14-21(28(25)35-2)26-27-22(20-13-6-7-15-23(20)31-27)18-24(32-26)29(33)30-17-9-12-19-10-4-3-5-11-19/h3-8,10-11,13-16,18,31H,9,12,17H2,1-2H3,(H,30,33)
• InChIKey: XJPCRKKWBQLOKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262482
• PubChem CID: 5576317

CALCULATED PROPERTIES

• Acid pKa: 12.168201
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.5088153
• LogD (pH = 7.4): 5.5088096
• Log P: 5.5088162
• Molar Refractivity: 136.5776 cm^3
• Polarizability: 56.226303 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds