| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:58:55 UTC |
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| Updated at | 2021-01-04 18:49:22 UTC |
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| CannabisDB ID | CDB005811 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | 3-Propyl-1H-indole |
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| Description | 3-Propylindole also known as 3-propyl-1H-indole is an alkylated derivative of indole in which the propyl substituent positioning on the nitrogen of indole. 3-Propylindole 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. 3-Propylindole is one of several structural isomers of propylindole wherein the propyl group is substituted at different positions of indole. Propylindoles are found in cannabis smoke. 3-Propyl-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 | 3-propyl-1H-indole |
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| Traditional Name | 3-propyl-1H-indole |
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| CAS Registry Number | Not Available |
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| SMILES | CCCC1=CNC2=CC=CC=C12 |
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| InChI Identifier | InChI=1S/C11H13N/c1-2-5-9-8-12-11-7-4-3-6-10(9)11/h3-4,6-8,12H,2,5H2,1H3 |
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| InChI Key | QXOAOKTUPHMFTR-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| 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. |
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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-alkylindoles |
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| Alternative Parents | |
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| Substituents | - 3-alkylindole
- Benzenoid
- Substituted pyrrole
- Heteroaromatic compound
- Pyrrole
- Azacycle
- Organic nitrogen 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 | 3-Propyl-1H-indole, 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 | 18945771 |
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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 | 12502665 |
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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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