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

• ChemBase ID: 207009
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CNC(=O)c2nc(C)c3c(c2)c2ccccc2[nH]3)ccc1OC
• InChI: InChI=1S/C22H21N3O3/c1-13-21-16(15-6-4-5-7-17(15)25-21)11-18(24-13)22(26)23-12-14-8-9-19(27-2)20(10-14)28-3/h4-11,25H,12H2,1-3H3,(H,23,26)
• InChIKey: OKSRXWYFNFPBDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262919
• PubChem CID: 5576772

CALCULATED PROPERTIES

• Acid pKa: 12.916258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8737998
• LogD (pH = 7.4): 2.8738785
• Log P: 2.8738806
• Molar Refractivity: 107.0489 cm^3
• Polarizability: 43.24518 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds