(3Z)-3-[2-(2H-1,3-benzodioxol-5-yl)-2-oxoethylidene]-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 191017
• Molecular Formular: C17H11NO4
• Molecular Mass: 293.27354
• Monoisotopic Mass: 293.06880784
• SMILES: C\1(=C/C(=O)c2cc3c(OCO3)cc2)/C(=O)Nc2c1cccc2
• Canonical SMILES: O=C1Nc2c(/C/1=C/C(=O)c1ccc3c(c1)OCO3)cccc2
• InChI: InChI=1S/C17H11NO4/c19-14(10-5-6-15-16(7-10)22-9-21-15)8-12-11-3-1-2-4-13(11)18-17(12)20/h1-8H,9H2,(H,18,20)/b12-8-
• InChIKey: GQNWKYNYOMYSIG-WQLSENKSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246927
• PubChem CID: 905562

CALCULATED PROPERTIES

• Acid pKa: 11.248623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4657013
• LogD (pH = 7.4): 2.465644
• Log P: 2.465702
• Molar Refractivity: 80.8624 cm^3
• Polarizability: 30.106443 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds