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

• ChemBase ID: 36552
• Molecular Formular: C14H11ClN2O2
• Molecular Mass: 274.70234
• Monoisotopic Mass: 274.05090528
• SMILES: C\1(=C\c2c([nH]c3c2cccc3)C)/C(=O)ON=C1CCl
• Canonical SMILES: ClCC1=NOC(=O)/C/1=C/c1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C14H11ClN2O2/c1-8-10(9-4-2-3-5-12(9)16-8)6-11-13(7-15)17-19-14(11)18/h2-6,16H,7H2,1H3/b11-6+
• InChIKey: VSFGNWSYTVKVTC-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027829
• PubChem SID: 160999859
• PubChem CID: 25220237

CALCULATED PROPERTIES

• Acid pKa: 16.04308
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4976676
• LogD (pH = 7.4): 3.4976737
• Log P: 3.4976737
• Molar Refractivity: 74.0042 cm^3
• Polarizability: 28.909174 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false