methyl 4-[2-(2-oxo-2,3-dihydro-1H-indol-3-yl)acetamido]benzoate

• ChemBase ID: 228142
• Molecular Formular: C18H16N2O4
• Molecular Mass: 324.33064
• Monoisotopic Mass: 324.111007
• SMILES: C1(=O)Nc2c(C1CC(=O)Nc1ccc(C(=O)OC)cc1)cccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)CC1C(=O)Nc2c1cccc2
• InChI: InChI=1S/C18H16N2O4/c1-24-18(23)11-6-8-12(9-7-11)19-16(21)10-14-13-4-2-3-5-15(13)20-17(14)22/h2-9,14H,10H2,1H3,(H,19,21)(H,20,22)
• InChIKey: LWRWSCOGNDGLFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[2-(2-oxo-2,3-dihydro-1H-indol-3-yl)acetamido]benzoate
• IUPAC Traditional name: methyl 4-[2-(2-oxo-1,3-dihydroindol-3-yl)acetamido]benzoate

Database IDs

• PubChem SID: 164284052
• PubChem CID: 71755260

CALCULATED PROPERTIES

• Acid pKa: 12.239011
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1771421
• LogD (pH = 7.4): 2.177136
• Log P: 2.1771421
• Molar Refractivity: 90.7284 cm^3
• Polarizability: 33.3886 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds