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

• ChemBase ID: 223697
• Molecular Formular: C18H17NO4
• Molecular Mass: 311.33188
• Monoisotopic Mass: 311.11575803
• SMILES: C\1(=C/c2c(cc(c(c2)OC)OC)OC)/C(=O)Nc2c1cccc2
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\C(=O)Nc2c1cccc2)OC
• InChI: InChI=1S/C18H17NO4/c1-21-15-10-17(23-3)16(22-2)9-11(15)8-13-12-6-4-5-7-14(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-8-
• InChIKey: WKLBFJAURXDJRI-JYRVWZFOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279607
• PubChem CID: 49652421

CALCULATED PROPERTIES

• Acid pKa: 11.3093
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7922156
• LogD (pH = 7.4): 2.7921655
• Log P: 2.7922163
• Molar Refractivity: 89.1209 cm^3
• Polarizability: 33.364655 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds