4-[3-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]phenyl acetate

• ChemBase ID: 219980
• Molecular Formular: C20H16N2O4
• Molecular Mass: 348.35204
• Monoisotopic Mass: 348.111007
• SMILES: N1(C(=O)C(c2c[nH]c3c2cccc3)CC1=O)c1ccc(OC(=O)C)cc1
• Canonical SMILES: CC(=O)Oc1ccc(cc1)N1C(=O)CC(C1=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H16N2O4/c1-12(23)26-14-8-6-13(7-9-14)22-19(24)10-16(20(22)25)17-11-21-18-5-3-2-4-15(17)18/h2-9,11,16,21H,10H2,1H3
• InChIKey: XTDOYRUIMRMDPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]phenyl acetate
• IUPAC Traditional name: 4-[3-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]phenyl acetate

Database IDs

• PubChem SID: 164275890
• PubChem CID: 17571847

CALCULATED PROPERTIES

• Acid pKa: 15.723575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.270976
• LogD (pH = 7.4): 2.270976
• Log P: 2.270976
• Molar Refractivity: 93.8441 cm^3
• Polarizability: 37.444576 Å^3
• Polar Surface Area: 79.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds