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

• ChemBase ID: 220622
• Molecular Formular: C23H25N3O5
• Molecular Mass: 423.4617
• Monoisotopic Mass: 423.17942092
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CNC(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H25N3O5/c1-29-19-10-14(11-20(30-2)22(19)31-3)23(28)24-12-21(27)26-9-8-18-16(13-26)15-6-4-5-7-17(15)25-18/h4-7,10-11,25H,8-9,12-13H2,1-3H3,(H,24,28)
• InChIKey: YIEDUIBIPOJGLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276532
• PubChem CID: 17518227

CALCULATED PROPERTIES

• Acid pKa: 14.279549
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2473644
• LogD (pH = 7.4): 1.2473644
• Log P: 1.2473645
• Molar Refractivity: 116.1195 cm^3
• Polarizability: 45.198635 Å^3
• Polar Surface Area: 92.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds