Record Information
Version1.0
Creation date2010-04-08 22:10:47 UTC
Update date2019-11-26 03:08:36 UTC
Primary IDFDB013560
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number194155-86-7
Structure
Thumb
Synonyms
SynonymSource
1-Methyl-3-(2-thiazolyl)-1H-indole, 9ciHMDB
1-MethylcamalexinHMDB
1-Methyl-3-(2-thiazolyl)-1H-indole, 9CIdb_source
Predicted 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
Chemical FormulaC12H10N2S
IUPAC name1-methyl-3-(1,3-thiazol-2-yl)-1H-indole
InChI IdentifierInChI=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
Isomeric SMILESCN1C=C(C2=NC=CS2)C2=CC=CC=C12
Average Molecular Weight214.286
Monoisotopic Molecular Weight214.05646902
Classification
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

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 67.26%; H 4.70%; N 13.07%; S 14.96%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1-Methyl-3-(2-thiazolyl)-1H-indole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03k9-3940000000-888e805b390c818fdd20Spectrum
Predicted GC-MS1-Methyl-3-(2-thiazolyl)-1H-indole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-c190a9ce70e1a1fd2c93Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0090000000-2a18381f3f09f75a66c7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kts-1920000000-10f512349c1a3e0aecd1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-f79043ee959ef3432cafSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0190000000-3eaa9eb56c9c3f510b88Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9100000000-6ebb21c49547248a7116Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-bd4ca3edabf65a2aeaa5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0090000000-bd4ca3edabf65a2aeaa5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1030-0910000000-2eca23ea11b093833a49Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-03ac3ee7e7984a865f8eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0090000000-03ac3ee7e7984a865f8eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08fr-0980000000-b1e5cc72bf2d77f1070dSpectrum
NMRNot Available
ChemSpider ID9450932
ChEMBL IDCHEMBL2251536
KEGG Compound IDNot Available
Pubchem Compound ID11275932
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34965
CRC / DFC (Dictionary of Food Compounds) IDLDQ14-S:JFG10-I
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
FoodReference
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