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

• ChemBase ID: 221822
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCC(=O)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)CCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C24H25N3O4/c1-2-31-24(30)16-7-9-17(10-8-16)25-22(28)11-12-23(29)27-14-13-21-19(15-27)18-5-3-4-6-20(18)26-21/h3-10,26H,2,11-15H2,1H3,(H,25,28)
• InChIKey: RJGVJVDBQZQIQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277732
• PubChem CID: 29148362

CALCULATED PROPERTIES

• Acid pKa: 13.406069
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5909364
• LogD (pH = 7.4): 2.5909362
• Log P: 2.5909367
• Molar Refractivity: 119.2004 cm^3
• Polarizability: 45.94435 Å^3
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds