(3E)-3-[(2,4,6-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 2786
• Molecular Formular: C18H17NO4
• Molecular Mass: 311.33188
• Monoisotopic Mass: 311.11575803
• SMILES: O(c1c(/C=C/2\c3c(NC2=O)cccc3)c(OC)cc(OC)c1)C
• Canonical SMILES: COc1cc(OC)cc(c1/C=C\1/C(=O)Nc2c1cccc2)OC
• InChI: InChI=1S/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-10+
• InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-[(2,4,6-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3E)-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indol-2-one
• Synonyms: IC261

Database IDs

• PubChem SID: 160966234; 46509166
• PubChem CID: 5288600

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.305935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7922156
• LogD (pH = 7.4): 2.792165
• Log P: 2.7922163
• Molar Refractivity: 89.1209 cm^3
• Polarizability: 33.3654 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.2
• LOG S: -4.47
• Solubility (Water): 1.04e-02 g/l

DETAILS

DrugBank - DB03083

Drug information: experimental