methyl 2-{[1-(2-ethoxy-2-oxoacetyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]amino}benzoate

• ChemBase ID: 201263
• Molecular Formular: C24H23N3O6
• Molecular Mass: 449.45592
• Monoisotopic Mass: 449.15868547
• SMILES: c12C(N(C(=O)Nc3c(C(=O)OC)cccc3)CCc1c1c([nH]2)cccc1)C(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)C1N(CCc2c1[nH]c1c2cccc1)C(=O)Nc1ccccc1C(=O)OC
• InChI: InChI=1S/C24H23N3O6/c1-3-33-23(30)21(28)20-19-15(14-8-4-6-10-17(14)25-19)12-13-27(20)24(31)26-18-11-7-5-9-16(18)22(29)32-2/h4-11,20,25H,3,12-13H2,1-2H3,(H,26,31)
• InChIKey: XWIUYTQYRPIWTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[1-(2-ethoxy-2-oxoacetyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]amino}benzoate
• IUPAC Traditional name: methyl 2-[1-(2-ethoxy-2-oxoacetyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino]benzoate

Database IDs

• PubChem SID: 164257173
• PubChem CID: 3719967

CALCULATED PROPERTIES

• Acid pKa: 11.230612
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.476558
• LogD (pH = 7.4): 4.476496
• Log P: 4.476559
• Molar Refractivity: 120.9962 cm^3
• Polarizability: 46.731598 Å^3
• Polar Surface Area: 117.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds