(3Z)-3-[(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 223305
• Molecular Formular: C18H15NO4
• Molecular Mass: 309.316
• Monoisotopic Mass: 309.10010797
• SMILES: C\1(=C/c2cc3c(c(c2)OC)OCCO3)/C(=O)Nc2c1cccc2
• Canonical SMILES: COc1cc(cc2c1OCCO2)/C=C/1\C(=O)Nc2c1cccc2
• InChI: InChI=1S/C18H15NO4/c1-21-15-9-11(10-16-17(15)23-7-6-22-16)8-13-12-4-2-3-5-14(12)19-18(13)20/h2-5,8-10H,6-7H2,1H3,(H,19,20)/b13-8-
• InChIKey: QMRWUZWWYKTVNQ-JYRVWZFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-[(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-3-[(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]-1H-indol-2-one

Database IDs

• PubChem SID: 164279215
• PubChem CID: 49652124

CALCULATED PROPERTIES

• Acid pKa: 11.3126335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6206908
• LogD (pH = 7.4): 2.620641
• Log P: 2.6206913
• Molar Refractivity: 87.1519 cm^3
• Polarizability: 32.63971 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds