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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:54:01 UTC
Update Date2022-03-07 02:54:18 UTC
HMDB IDHMDB0034965
Secondary Accession Numbers
  • HMDB34965
Metabolite Identification
Common Name1-Methyl-3-(2-thiazolyl)-1H-indole
Description1-Methyl-3-(2-thiazolyl)-1H-indole belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position. 1-Methyl-3-(2-thiazolyl)-1H-indole has been detected, but not quantified in, fruits and herbs and spices. This could make 1-methyl-3-(2-thiazolyl)-1H-indole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Methyl-3-(2-thiazolyl)-1H-indole.
Structure
Data?1563862643
Synonyms
ValueSource
1-Methyl-3-(2-thiazolyl)-1H-indole, 9ciHMDB
1-MethylcamalexinHMDB
Chemical FormulaC12H10N2S
Average Molecular Weight214.286
Monoisotopic Molecular Weight214.05646902
IUPAC Name1-methyl-3-(1,3-thiazol-2-yl)-1H-indole
Traditional Name1-methyl-3-(1,3-thiazol-2-yl)indole
CAS Registry Number194155-86-7
SMILES
CN1C=C(C2=NC=CS2)C2=CC=CC=C12
InChI Identifier
InChI=1S/C12H10N2S/c1-14-8-10(12-13-6-7-15-12)9-4-2-3-5-11(9)14/h2-8H,1H3
InChI KeyUZRNJZSSOYHALG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassN-alkylindoles
Direct ParentN-alkylindoles
Alternative Parents
Substituents
  • N-alkylindole
  • Indole
  • Benzenoid
  • Substituted pyrrole
  • N-methylpyrrole
  • Heteroaromatic compound
  • Thiazole
  • Pyrrole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

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
PropertyValueSource
Water Solubility0.18 g/LALOGPS
logP3.14ALOGPS
logP2.98ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)2.38ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.82 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity72.35 m³·mol⁻¹ChemAxon
Polarizability23.3 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+146.75431661259
DarkChem[M-H]-145.30531661259
DeepCCS[M-2H]-173.17930932474
DeepCCS[M+Na]+148.37430932474
AllCCS[M+H]+144.932859911
AllCCS[M+H-H2O]+140.632859911
AllCCS[M+NH4]+148.932859911
AllCCS[M+Na]+150.032859911
AllCCS[M-H]-147.832859911
AllCCS[M+Na-2H]-147.532859911
AllCCS[M+HCOO]-147.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Methyl-3-(2-thiazolyl)-1H-indoleCN1C=C(C2=NC=CS2)C2=CC=CC=C122889.2Standard polar33892256
1-Methyl-3-(2-thiazolyl)-1H-indoleCN1C=C(C2=NC=CS2)C2=CC=CC=C121964.8Standard non polar33892256
1-Methyl-3-(2-thiazolyl)-1H-indoleCN1C=C(C2=NC=CS2)C2=CC=CC=C122111.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyl-3-(2-thiazolyl)-1H-indole GC-MS (Non-derivatized) - 70eV, Positivesplash10-03k9-3940000000-888e805b390c818fdd202017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyl-3-(2-thiazolyl)-1H-indole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-3-(2-thiazolyl)-1H-indole 10V, Positive-QTOFsplash10-014i-0090000000-c190a9ce70e1a1fd2c932016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-3-(2-thiazolyl)-1H-indole 20V, Positive-QTOFsplash10-014i-0090000000-2a18381f3f09f75a66c72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-3-(2-thiazolyl)-1H-indole 40V, Positive-QTOFsplash10-0kts-1920000000-10f512349c1a3e0aecd12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-3-(2-thiazolyl)-1H-indole 10V, Negative-QTOFsplash10-03di-0090000000-f79043ee959ef3432caf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-3-(2-thiazolyl)-1H-indole 20V, Negative-QTOFsplash10-03di-0190000000-3eaa9eb56c9c3f510b882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-3-(2-thiazolyl)-1H-indole 40V, Negative-QTOFsplash10-0a4i-9100000000-6ebb21c49547248a71162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-3-(2-thiazolyl)-1H-indole 10V, Positive-QTOFsplash10-014i-0090000000-bd4ca3edabf65a2aeaa52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-3-(2-thiazolyl)-1H-indole 20V, Positive-QTOFsplash10-014i-0090000000-bd4ca3edabf65a2aeaa52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-3-(2-thiazolyl)-1H-indole 40V, Positive-QTOFsplash10-1030-0910000000-2eca23ea11b093833a492021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-3-(2-thiazolyl)-1H-indole 10V, Negative-QTOFsplash10-03di-0090000000-03ac3ee7e7984a865f8e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-3-(2-thiazolyl)-1H-indole 20V, Negative-QTOFsplash10-03di-0090000000-03ac3ee7e7984a865f8e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-3-(2-thiazolyl)-1H-indole 40V, Negative-QTOFsplash10-08fr-0980000000-b1e5cc72bf2d77f1070d2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013560
KNApSAcK IDNot Available
Chemspider ID9450932
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11275932
PDB IDNot Available
ChEBI ID171879
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .