(4E)-3-(chloromethyl)-4-(1H-indol-3-ylmethylidene)-4,5-dihydro-1,2-oxazol-5-one

• ChemBase ID: 36539
• Molecular Formular: C13H9ClN2O2
• Molecular Mass: 260.67576
• Monoisotopic Mass: 260.03525522
• SMILES: C\1(=C\c2c[nH]c3c2cccc3)/C(=O)ON=C1CCl
• Canonical SMILES: ClCC1=NOC(=O)/C/1=C/c1c[nH]c2c1cccc2
• InChI: InChI=1S/C13H9ClN2O2/c14-6-12-10(13(17)18-16-12)5-8-7-15-11-4-2-1-3-9(8)11/h1-5,7,15H,6H2/b10-5+
• InChIKey: XZGWVIQMRFDTMR-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-3-(chloromethyl)-4-(1H-indol-3-ylmethylidene)-4,5-dihydro-1,2-oxazol-5-one
• IUPAC Traditional name: (4E)-3-(chloromethyl)-4-(1H-indol-3-ylmethylidene)-1,2-oxazol-5-one
• Synonyms: (4E)-3-(Chloromethyl)-4-(1H-indol-3-ylmethylene)-isoxazol-5(4H)-one

Database IDs

• MDL Number: MFCD12027815
• PubChem SID: 160999846
• PubChem CID: 25220223

CALCULATED PROPERTIES

• Acid pKa: 15.877421
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2981074
• LogD (pH = 7.4): 3.2981124
• Log P: 3.2981124
• Molar Refractivity: 68.8545 cm^3
• Polarizability: 27.147942 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