N-[2-(1H-indol-3-yl)ethylidene]hydroxylamine

• ChemBase ID: 75079
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: [nH]1cc(c2ccccc12)C/C=N/O
• Canonical SMILES: O/N=C/Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2
• InChIKey: ZLIGRGHTISHYNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethylidene]hydroxylamine
• IUPAC Traditional name: indole-3-acetaldoxime
• Synonyms: 3-(2-Hydroxyiminoethyl)indole

Database IDs

• MDL Number: MFCD01872524
• PubChem SID: 162039997
• PubChem CID: 5371769

CALCULATED PROPERTIES

• Acid pKa: 10.429574
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5591072
• LogD (pH = 7.4): 1.5601904
• Log P: 1.5606196
• Molar Refractivity: 51.3484 cm^3
• Polarizability: 20.659702 Å^3
• Polar Surface Area: 48.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true