4-[2,5-dioxo-3-(2-oxo-2,3-dihydro-1H-indol-3-ylidene)pyrrolidin-1-yl]phenyl acetate

• ChemBase ID: 225022
• Molecular Formular: C20H14N2O5
• Molecular Mass: 362.33556
• Monoisotopic Mass: 362.09027156
• SMILES: C1(=O)/C(=C/2\C(=O)Nc3c2cccc3)/CC(=O)N1c1ccc(OC(=O)C)cc1
• Canonical SMILES: CC(=O)Oc1ccc(cc1)N1C(=O)C/C(=C\2/C(=O)Nc3c2cccc3)/C1=O
• InChI: InChI=1S/C20H14N2O5/c1-11(23)27-13-8-6-12(7-9-13)22-17(24)10-15(20(22)26)18-14-4-2-3-5-16(14)21-19(18)25/h2-9H,10H2,1H3,(H,21,25)/b18-15-
• InChIKey: WGHBXBWXUZQIKP-SDXDJHTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2,5-dioxo-3-(2-oxo-2,3-dihydro-1H-indol-3-ylidene)pyrrolidin-1-yl]phenyl acetate
• IUPAC Traditional name: 4-[2,5-dioxo-3-(2-oxo-1H-indol-3-ylidene)pyrrolidin-1-yl]phenyl acetate

Database IDs

• PubChem SID: 164280932
• PubChem CID: 52905592

CALCULATED PROPERTIES

• Acid pKa: 11.178934
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5020114
• LogD (pH = 7.4): 1.5019451
• Log P: 1.5020138
• Molar Refractivity: 96.453 cm^3
• Polarizability: 36.2655 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds