Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:52:46 UTC |
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Update Date | 2022-03-07 02:53:31 UTC |
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HMDB ID | HMDB0032937 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Methyl 4-chloro-1H-indole-3-acetate |
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Description | Methyl 4-chloro-1H-indole-3-acetate belongs to the class of organic compounds known as indole-3-acetic acid derivatives. Indole-3-acetic acid derivatives are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole. Methyl 4-chloro-1H-indole-3-acetate has been detected, but not quantified in, several different foods, such as broad beans (Vicia faba), common peas (Pisum sativum), grass peas (Lathyrus sativus), lentils (Lens culinaris), and pulses. This could make methyl 4-chloro-1H-indole-3-acetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Methyl 4-chloro-1H-indole-3-acetate. |
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Structure | COC(=O)CC1=CNC2=CC=CC(Cl)=C12 InChI=1S/C11H10ClNO2/c1-15-10(14)5-7-6-13-9-4-2-3-8(12)11(7)9/h2-4,6,13H,5H2,1H3 |
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Synonyms | Value | Source |
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Methyl 4-chloro-1H-indole-3-acetic acid | Generator | 4-Chloroindolyl-3-acetic acid methyl ester | MeSH | Methyl 4-chloroindolyl-3-acetate | MeSH | 1H-Indole-3-acetic acid, 4-chloro-, methyl ester | HMDB | 4-chloro-Indoleacetic acid methyl ester | HMDB | 4-Chloroindole-3-acetic acid methyl ester | HMDB | Methyl (4-chloro-1H-indol-3-yl)acetate | HMDB | Methyl 2-(4-chloro-1H-indol-3-yl)acetic acid | Generator |
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Chemical Formula | C11H10ClNO2 |
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Average Molecular Weight | 223.656 |
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Monoisotopic Molecular Weight | 223.040006276 |
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IUPAC Name | methyl 2-(4-chloro-1H-indol-3-yl)acetate |
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Traditional Name | methyl 2-(4-chloro-1H-indol-3-yl)acetate |
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CAS Registry Number | 19077-78-2 |
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SMILES | COC(=O)CC1=CNC2=CC=CC(Cl)=C12 |
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InChI Identifier | InChI=1S/C11H10ClNO2/c1-15-10(14)5-7-6-13-9-4-2-3-8(12)11(7)9/h2-4,6,13H,5H2,1H3 |
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InChI Key | SYPGJEURLIGNPE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indole-3-acetic acid derivatives. Indole-3-acetic acid derivatives are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole. |
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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 | Indolyl carboxylic acids and derivatives |
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Direct Parent | Indole-3-acetic acid derivatives |
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Alternative Parents | |
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Substituents | - Indole-3-acetic acid derivative
- 3-alkylindole
- Indole
- Aryl chloride
- Aryl halide
- Benzenoid
- Substituted pyrrole
- Heteroaromatic compound
- Pyrrole
- Methyl ester
- Carboxylic acid ester
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Azacycle
- Organochloride
- Organohalogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Organic oxygen 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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 120 - 121 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Methyl 4-chloro-1H-indole-3-acetate GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-1910000000-4307e16409e3256c6ae4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methyl 4-chloro-1H-indole-3-acetate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-03xr-9810000000-6ffaf0a6ebdf9ae51f7f | 2015-03-01 | Not Available | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 4-chloro-1H-indole-3-acetate 10V, Positive-QTOF | splash10-00dl-0960000000-a56bcbf939c1a10a909d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 4-chloro-1H-indole-3-acetate 20V, Positive-QTOF | splash10-0w93-0920000000-c28486054114a2071e46 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 4-chloro-1H-indole-3-acetate 40V, Positive-QTOF | splash10-03di-1900000000-e05d39259ff12b423ab7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 4-chloro-1H-indole-3-acetate 10V, Negative-QTOF | splash10-00di-0490000000-55af41b7d3689f428150 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 4-chloro-1H-indole-3-acetate 20V, Negative-QTOF | splash10-00dl-1980000000-85fdc5730f7cf3bc53c3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 4-chloro-1H-indole-3-acetate 40V, Negative-QTOF | splash10-0f6x-2900000000-feaab463a70ed99756cb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 4-chloro-1H-indole-3-acetate 10V, Positive-QTOF | splash10-0229-0790000000-58dc2a0d0ad232ca6587 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 4-chloro-1H-indole-3-acetate 20V, Positive-QTOF | splash10-01vo-0930000000-c45904daa4bc84ec17ee | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 4-chloro-1H-indole-3-acetate 40V, Positive-QTOF | splash10-01ti-0900000000-9138b3f910fe978a7a6d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 4-chloro-1H-indole-3-acetate 10V, Negative-QTOF | splash10-00dl-0980000000-932b44efd1dacb0615d0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 4-chloro-1H-indole-3-acetate 20V, Negative-QTOF | splash10-001i-9400000000-fa410ada426e20a2fdce | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 4-chloro-1H-indole-3-acetate 40V, Negative-QTOF | splash10-03e9-3900000000-797293c7299d14957314 | 2021-09-24 | Wishart Lab | View Spectrum |
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