(4E)-3-(chloromethyl)-4-[(5-methoxy-1H-indol-3-yl)methylidene]-4,5-dihydro-1,2-oxazol-5-one

• ChemBase ID: 36540
• Molecular Formular: C14H11ClN2O3
• Molecular Mass: 290.70174
• Monoisotopic Mass: 290.0458199
• SMILES: C\1(=C\c2c3c([nH]c2)ccc(c3)OC)/C(=O)ON=C1CCl
• Canonical SMILES: ClCC1=NOC(=O)/C/1=C/c1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C14H11ClN2O3/c1-19-9-2-3-12-10(5-9)8(7-16-12)4-11-13(6-15)17-20-14(11)18/h2-5,7,16H,6H2,1H3/b11-4+
• InChIKey: JFSVLRXWAOOMRK-NYYWCZLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-3-(chloromethyl)-4-[(5-methoxy-1H-indol-3-yl)methylidene]-4,5-dihydro-1,2-oxazol-5-one
• IUPAC Traditional name: (4E)-3-(chloromethyl)-4-[(5-methoxy-1H-indol-3-yl)methylidene]-1,2-oxazol-5-one
• Synonyms: (4E)-3-(Chloromethyl)-4-[(5-methoxy-1H-indol-3-yl) methylene]isoxazol-5(4H)-one

Database IDs

• MDL Number: MFCD12027816
• PubChem SID: 160999847
• PubChem CID: 25220224

CALCULATED PROPERTIES

• Acid pKa: 16.131075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1404376
• LogD (pH = 7.4): 3.1404412
• Log P: 3.1404412
• Molar Refractivity: 75.3177 cm^3
• Polarizability: 29.67657 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false