N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 204615
• Molecular Formular: C31H31N3O6
• Molecular Mass: 541.59434
• Monoisotopic Mass: 541.22128573
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(c(c1)OC)OC)OC)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)c1nc(c2cc(OC)c(c(c2)OC)OC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C31H31N3O6/c1-36-24-11-10-18(14-25(24)37-2)12-13-32-31(35)23-17-21-20-8-6-7-9-22(20)33-29(21)28(34-23)19-15-26(38-3)30(40-5)27(16-19)39-4/h6-11,14-17,33H,12-13H2,1-5H3,(H,32,35)
• InChIKey: UAZNGJMPWQWRIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164260525
• PubChem CID: 5574999

CALCULATED PROPERTIES

• Acid pKa: 12.352268
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 4.591229
• LogD (pH = 7.4): 4.5912294
• Log P: 4.5912337
• Molar Refractivity: 151.3662 cm^3
• Polarizability: 61.82953 Å^3
• Polar Surface Area: 103.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds