(3Z)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 223844
• Molecular Formular: C17H13NO3
• Molecular Mass: 279.29002
• Monoisotopic Mass: 279.08954328
• SMILES: C\1(=C/c2cc3c(OCCO3)cc2)/C(=O)Nc2c1cccc2
• Canonical SMILES: O=C1Nc2c(/C/1=C/c1ccc3c(c1)OCCO3)cccc2
• InChI: InChI=1S/C17H13NO3/c19-17-13(12-3-1-2-4-14(12)18-17)9-11-5-6-15-16(10-11)21-8-7-20-15/h1-6,9-10H,7-8H2,(H,18,19)/b13-9-
• InChIKey: JKKFHYVBTVKREJ-LCYFTJDESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1H-indol-2-one

Database IDs

• PubChem SID: 164279754
• PubChem CID: 5702990

CALCULATED PROPERTIES

• Acid pKa: 11.3128
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.778362
• LogD (pH = 7.4): 2.7783122
• Log P: 2.7783628
• Molar Refractivity: 80.6887 cm^3
• Polarizability: 30.114603 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds