(4Z)-4-(1H-indol-3-ylmethylidene)-5-oxo-2-phenyl-4,5-dihydro-1,3-oxazol-3-ium-3-olate

• ChemBase ID: 121535
• Molecular Formular: C18H12N2O3
• Molecular Mass: 304.29948
• Monoisotopic Mass: 304.08479225
• SMILES: [N+]1(=C(OC(=O)/C/1=C/c1c[nH]c2c1cccc2)c1ccccc1)[O-]
• Canonical SMILES: O=C1OC(=[N+](/C/1=C\c1c[nH]c2c1cccc2)[O-])c1ccccc1
• InChI: InChI=1S/C18H12N2O3/c21-18-16(10-13-11-19-15-9-5-4-8-14(13)15)20(22)17(23-18)12-6-2-1-3-7-12/h1-11,19H/b16-10-
• InChIKey: SQESNXUIHUOFFB-YBEGLDIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-4-(1H-indol-3-ylmethylidene)-5-oxo-2-phenyl-4,5-dihydro-1,3-oxazol-3-ium-3-olate
• IUPAC Traditional name: (4Z)-4-(1H-indol-3-ylmethylidene)-5-oxo-2-phenyl-1,3-oxazol-3-ium-3-olate
• Synonyms: (Z)-4-((1H-indol-3-yl)methylene)-5-oxo-2-phenyl-4,5-dihydrooxazole 3-oxide

Database IDs

• PubChem SID: 162215888
• PubChem CID: 5708352

CALCULATED PROPERTIES

• Acid pKa: 15.510496
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6223805
• LogD (pH = 7.4): 3.6223805
• Log P: 3.6223805
• Molar Refractivity: 88.3722 cm^3
• Polarizability: 33.623497 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true