Record Information
Version1.0
Creation date2015-05-07 18:41:34 UTC
Update date2019-11-26 03:21:37 UTC
Primary IDFDB030141
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(E)-indol-3-ylacetaldoxime
Description(e)-indol-3-ylacetaldoxime is a member of the class of compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position (e)-indol-3-ylacetaldoxime is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (e)-indol-3-ylacetaldoxime can be found in a number of food items such as cherimoya, cornmint, blackcurrant, and common grape, which makes (e)-indol-3-ylacetaldoxime a potential biomarker for the consumption of these food products.
CAS Number2776-06-9
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.39 g/LALOGPS
logP2ALOGPS
logP1.56ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)10.43ChemAxon
pKa (Strongest Basic)3.04ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area48.38 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity51.35 m³·mol⁻¹ChemAxon
Polarizability18.39 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H10N2O
IUPAC nameN-[2-(1H-indol-3-yl)ethylidene]hydroxylamine
InChI IdentifierInChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2
InChI KeyZLIGRGHTISHYNH-UHFFFAOYSA-N
Isomeric SMILESON=CCC1=CNC2=CC=CC=C12
Average Molecular Weight174.203
Monoisotopic Molecular Weight174.07931295
Classification
Description Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct Parent3-alkylindoles
Alternative Parents
Substituents
  • 3-alkylindole
  • Benzenoid
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Aldoxime
  • Azacycle
  • Oxime
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-0bc69c985fedbfd145c82019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-62c7832333ef953349ae2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f89-1900000000-3e44425e00bc719086e62019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-f58a2e251746d2b97cf62019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-2900000000-741892f90614214c26f62019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00pi-0900000000-33e1e2be7dc22ede269f2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-0ddba4e2a41ecb9d536f2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000x-0900000000-67770ef7e432f7abc3532021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v0u-2900000000-9f658c4eebdefc00ac992021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014l-0900000000-5f9f63d38d01a7a98eef2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kf-0900000000-a32d6562c3e5440fa9602021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0900000000-4da2c31ea228e44f47c22021-10-21View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference