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

• ChemBase ID: 205412
• Molecular Formular: C30H29N3O3
• Molecular Mass: 479.56956
• Monoisotopic Mass: 479.2208918
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCCc1cc(c(cc1)OC)OC)CCc1ccccc1
• Canonical SMILES: COc1cc(CCNC(=O)c2nc(CCc3ccccc3)c3c(c2)c2ccccc2[nH]3)ccc1OC
• InChI: InChI=1S/C30H29N3O3/c1-35-27-15-13-21(18-28(27)36-2)16-17-31-30(34)26-19-23-22-10-6-7-11-24(22)33-29(23)25(32-26)14-12-20-8-4-3-5-9-20/h3-11,13,15,18-19,33H,12,14,16-17H2,1-2H3,(H,31,34)
• InChIKey: DJIFDVWGJNDSRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261322
• PubChem CID: 5575805

CALCULATED PROPERTIES

• Acid pKa: 12.842359
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.441399
• LogD (pH = 7.4): 5.441448
• Log P: 5.4414506
• Molar Refractivity: 141.1268 cm^3
• Polarizability: 56.48984 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds