N-(3,4-dimethoxyphenyl)-4-oxo-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butanamide

• ChemBase ID: 221515
• Molecular Formular: C23H25N3O4
• Molecular Mass: 407.4623
• Monoisotopic Mass: 407.1845063
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCC(=O)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)NC(=O)CCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H25N3O4/c1-29-20-8-7-15(13-21(20)30-2)24-22(27)9-10-23(28)26-12-11-19-17(14-26)16-5-3-4-6-18(16)25-19/h3-8,13,25H,9-12,14H2,1-2H3,(H,24,27)
• InChIKey: KPMBBPCAXYMUJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethoxyphenyl)-4-oxo-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butanamide
• IUPAC Traditional name: N-(3,4-dimethoxyphenyl)-4-oxo-4-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butanamide

Database IDs

• PubChem SID: 164277425
• PubChem CID: 29147537

CALCULATED PROPERTIES

• Acid pKa: 14.27112
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9153091
• LogD (pH = 7.4): 1.9153092
• Log P: 1.9153092
• Molar Refractivity: 115.3529 cm^3
• Polarizability: 44.72044 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds