3-[(3Z)-4-(2H-1,3-benzodioxol-5-yl)-2-oxobut-3-en-1-yl]-3-hydroxy-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 190635
• Molecular Formular: C19H15NO5
• Molecular Mass: 337.3261
• Monoisotopic Mass: 337.09502259
• SMILES: C1(C(=O)Nc2c1cccc2)(CC(=O)/C=C\c1cc2c(OCO2)cc1)O
• Canonical SMILES: O=C(CC1(O)C(=O)Nc2c1cccc2)/C=C\c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H15NO5/c21-13(7-5-12-6-8-16-17(9-12)25-11-24-16)10-19(23)14-3-1-2-4-15(14)20-18(19)22/h1-9,23H,10-11H2,(H,20,22)/b7-5-
• InChIKey: AJJYRWYJJMMKIT-ALCCZGGFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3Z)-4-(2H-1,3-benzodioxol-5-yl)-2-oxobut-3-en-1-yl]-3-hydroxy-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-[(3Z)-4-(2H-1,3-benzodioxol-5-yl)-2-oxobut-3-en-1-yl]-3-hydroxy-1H-indol-2-one

Database IDs

• PubChem SID: 164246545
• PubChem CID: 5733994

CALCULATED PROPERTIES

• Acid pKa: 11.536753
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4601362
• LogD (pH = 7.4): 2.4601054
• Log P: 2.4601367
• Molar Refractivity: 91.406 cm^3
• Polarizability: 34.44198 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds