| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:59:01 UTC |
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| Updated at | 2021-01-04 18:49:22 UTC |
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| CannabisDB ID | CDB005812 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | 2,3,5-Trimethylindole |
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| Description | 2,3,5-Trimethylindole also known as 2,3,5-Trimethyl-1H-indole is a trimethylated derivative of indole. It belongs to the class of organic compounds known as 3-methylindoles. These are aromatic heterocyclic compounds that contain an indole moiety substituted at the 3-position with a methyl group. 2,3,5-Trimethyindole is one of several structural isomers of trimethylindole wherein three methyl groups are substituted at different positions of indole. Trimethylindoles are found in cannabis smoke. 2,3,5-Trimethyl-1H-indole is formed during the combustion of cannabis ( Ref:DOI ). |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C11H13N |
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| Average Molecular Weight | 159.23 |
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| Monoisotopic Molecular Weight | 159.1048 |
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| IUPAC Name | 2,3,5-trimethyl-1H-indole |
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| Traditional Name | 1H-indole, 2,3,5-trimethyl- |
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| CAS Registry Number | 21296-92-4 |
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| SMILES | CC1=C(C)C2=C(N1)C=CC(C)=C2 |
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| InChI Identifier | InChI=1S/C11H13N/c1-7-4-5-11-10(6-7)8(2)9(3)12-11/h4-6,12H,1-3H3 |
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| InChI Key | HOFNMMIHFZBKPW-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as 3-methylindoles. These are aromatic heterocyclic compounds that contain an indole moiety substituted at the 3-position with a methyl group. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Indoles and derivatives |
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| Sub Class | Indoles |
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| Direct Parent | 3-methylindoles |
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| Alternative Parents | |
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| Substituents | - 3-methylindole
- Benzenoid
- Substituted pyrrole
- Heteroaromatic compound
- Pyrrole
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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|
Not Available | | Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | logP | Not Available | Not Available |
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| Predicted Properties | [] |
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| Spectra |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | 2,3,5-Trimethylindole, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | Not Available |
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| NMR | Not Available |
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| Pathways |
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| Pathways | Not Available |
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| Protein Targets |
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| Enzymes | Not Available |
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| Transporters | Not Available |
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| Metal Bindings | Not Available |
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| Receptors | Not Available |
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| Transcriptional Factors | Not Available |
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| Concentrations Data |
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| Not Available |
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| External Links |
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| HMDB ID | Not Available |
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| DrugBank ID | Not Available |
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| Phenol Explorer Compound ID | Not Available |
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| FoodDB ID | Not Available |
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| KNApSAcK ID | Not Available |
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| Chemspider ID | 28386 |
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| KEGG Compound ID | Not Available |
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| BioCyc ID | Not Available |
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| BiGG ID | Not Available |
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| Wikipedia Link | Not Available |
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| METLIN ID | Not Available |
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| PubChem Compound | 30584 |
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| PDB ID | Not Available |
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| ChEBI ID | Not Available |
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| References |
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| General References | Not Available |
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