methyl (2E)-2-(N-hydroxyimino)-2-(1H-indol-3-yl)acetate

• ChemBase ID: 170660
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1ccc2c(c1)[nH]cc2/C(=N\O)/C(=O)OC
• Canonical SMILES: O/N=C(\c1c[nH]c2c1cccc2)/C(=O)OC
• InChI: InChI=1S/C11H10N2O3/c1-16-11(14)10(13-15)8-6-12-9-5-3-2-4-7(8)9/h2-6,12,15H,1H3/b13-10+
• InChIKey: GTPFAXDSMSVVGQ-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-2-(N-hydroxyimino)-2-(1H-indol-3-yl)acetate
• IUPAC Traditional name: methyl (2E)-2-(N-hydroxyimino)-2-(1H-indol-3-yl)acetate
• Synonyms: Indole-3-acetic Acid Methyl Ester α-Oxime; α-(Hydroxyimino)-1H-indole-3-acetic Acid Methyl Ester

Database IDs

• CAS Number: 113975-75-0
• PubChem SID: 164226570
• PubChem CID: 5403812

CALCULATED PROPERTIES

• Acid pKa: 6.359977
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.922045
• LogD (pH = 7.4): 0.9195968
• Log P: 1.9779567
• Molar Refractivity: 57.933 cm^3
• Polarizability: 23.22425 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ether