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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:08:39 UTC
Update Date2021-09-26 23:15:29 UTC
HMDB IDHMDB0258522
Secondary Accession NumbersNone
Metabolite Identification
Common Name(Z)-5-Chloro-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one
Description(Z)-5-Chloro-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole. Based on a literature review very few articles have been published on (Z)-5-Chloro-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (z)-5-chloro-3-((3,5-dimethyl-1h-pyrrol-2-yl)methylene)indolin-2-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (Z)-5-Chloro-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC15H13ClN2O
Average Molecular Weight272.73
Monoisotopic Molecular Weight272.0716407
IUPAC Name5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one
Traditional Name5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CAS Registry NumberNot Available
SMILES
CC1=CC(C)=C(N1)C=C1C(=O)NC2=C1C=C(Cl)C=C2
InChI Identifier
InChI=1S/C15H13ClN2O/c1-8-5-9(2)17-14(8)7-12-11-6-10(16)3-4-13(11)18-15(12)19/h3-7,17H,1-2H3,(H,18,19)
InChI KeyXLBQNZICMYZIQT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndolines
Direct ParentIndolines
Alternative Parents
Substituents
  • Dihydroindole
  • Aryl chloride
  • Aryl halide
  • Benzenoid
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Carboxamide group
  • Lactam
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Azacycle
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-5-Chloro-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-0596-0190000000-7b0771fcd2482fd6bd4f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-5-Chloro-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5117
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5308
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]