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

• ChemBase ID: 206972
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H21N3O2/c1-14-21-18(17-5-3-4-6-19(17)25-21)13-20(24-14)22(26)23-12-11-15-7-9-16(27-2)10-8-15/h3-10,13,25H,11-12H2,1-2H3,(H,23,26)
• InChIKey: ZYSLKJGRTJFPNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262882
• PubChem CID: 5576752

CALCULATED PROPERTIES

• Acid pKa: 12.919508
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3201306
• LogD (pH = 7.4): 3.320211
• Log P: 3.320213
• Molar Refractivity: 105.3407 cm^3
• Polarizability: 42.605854 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds