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

• ChemBase ID: 224322
• Molecular Formular: C23H23N3O4
• Molecular Mass: 405.44642
• Monoisotopic Mass: 405.16885623
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)C(=O)Nc2ccc(C(=O)OCCC)cc2)C1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)NC(=O)C(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H23N3O4/c1-2-13-30-23(29)15-7-9-16(10-8-15)24-21(27)22(28)26-12-11-20-18(14-26)17-5-3-4-6-19(17)25-20/h3-10,25H,2,11-14H2,1H3,(H,24,27)
• InChIKey: PUOYCCFUUZCGQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280232
• PubChem CID: 51052293

CALCULATED PROPERTIES

• Acid pKa: 10.838007
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2481885
• LogD (pH = 7.4): 3.24804
• Log P: 3.2481904
• Molar Refractivity: 114.626 cm^3
• Polarizability: 44.10197 Å^3
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds