(3Z)-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 191042
• Molecular Formular: C19H17NO5
• Molecular Mass: 339.34198
• Monoisotopic Mass: 339.11067265
• SMILES: C\1(=C/C(=O)c2cc(c(c(c2)OC)OC)OC)/C(=O)Nc2c1cccc2
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)/C=C/1\C(=O)Nc2c1cccc2
• InChI: InChI=1S/C19H17NO5/c1-23-16-8-11(9-17(24-2)18(16)25-3)15(21)10-13-12-6-4-5-7-14(12)20-19(13)22/h4-10H,1-3H3,(H,20,22)/b13-10-
• InChIKey: VLARYZURBZCEOD-RAXLEYEMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]-1H-indol-2-one

Database IDs

• PubChem SID: 164246952
• PubChem CID: 1761915

CALCULATED PROPERTIES

• Acid pKa: 11.248158
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3694541
• LogD (pH = 7.4): 2.3693964
• Log P: 2.3694549
• Molar Refractivity: 94.4851 cm^3
• Polarizability: 35.2033 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds