Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-10-01 18:05:29 UTC |
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Update Date | 2021-10-01 18:05:29 UTC |
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HMDB ID | HMDB0304946 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Indole-3-acetic acid ethyl ester |
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Description | ethyl 2-(1H-indol-3-yl)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. ethyl 2-(1H-indol-3-yl)acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CCOC(=O)CC1=CNC2=CC=CC=C12 InChI=1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3 |
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Synonyms | Value | Source |
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Ethyl 2-(1H-indol-3-yl)acetic acid | Generator | Indole-3-acetic acid ethyl ester | MeSH | Ethyl 3-indoleacetic acid | Generator |
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Chemical Formula | C12H13NO2 |
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Average Molecular Weight | 203.2371 |
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Monoisotopic Molecular Weight | 203.094628665 |
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IUPAC Name | ethyl 2-(1H-indol-3-yl)acetate |
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Traditional Name | ethyl 2-(1H-indol-3-yl)acetate |
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CAS Registry Number | Not Available |
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SMILES | CCOC(=O)CC1=CNC2=CC=CC=C12 |
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InChI Identifier | InChI=1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3 |
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InChI Key | HUDBDWIQSIGUDI-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
- Substituted pyrrole
- Benzenoid
- Heteroaromatic compound
- Pyrrole
- Carboxylic acid ester
- Azacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Carbonyl group
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- 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 | Not Available |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Indole-3-acetic acid ethyl ester,1TMS,isomer #1 | CCOC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12 | 1919.7 | Semi standard non polar | 33892256 | Indole-3-acetic acid ethyl ester,1TMS,isomer #1 | CCOC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12 | 1876.5 | Standard non polar | 33892256 | Indole-3-acetic acid ethyl ester,1TMS,isomer #1 | CCOC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12 | 2303.7 | Standard polar | 33892256 | Indole-3-acetic acid ethyl ester,1TBDMS,isomer #1 | CCOC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 2148.2 | Semi standard non polar | 33892256 | Indole-3-acetic acid ethyl ester,1TBDMS,isomer #1 | CCOC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 2087.5 | Standard non polar | 33892256 | Indole-3-acetic acid ethyl ester,1TBDMS,isomer #1 | CCOC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 2413.4 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - Indole-3-acetic acid ethyl ester GC-MS (1 TMS) | splash10-0udi-0190000000-9ff7f511234eecd992ad | 2014-06-16 | HMDB team, MONA, MassBank | 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 - Indole-3-acetic acid ethyl ester 10V, Positive-QTOF | splash10-001i-0910000000-13351c26b7a034511c82 | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indole-3-acetic acid ethyl ester 20V, Positive-QTOF | splash10-053r-0910000000-a888639e608fd01985c0 | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indole-3-acetic acid ethyl ester 40V, Positive-QTOF | splash10-001i-4900000000-51fc457668a013d5f145 | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indole-3-acetic acid ethyl ester 10V, Negative-QTOF | splash10-0a4i-1920000000-05ad9a381447428a0a59 | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indole-3-acetic acid ethyl ester 20V, Negative-QTOF | splash10-0560-0900000000-e4b5c541ac380f91db35 | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indole-3-acetic acid ethyl ester 40V, Negative-QTOF | splash10-004i-0900000000-d795bf47b023cf7eb8fc | 2021-10-22 | Wishart Lab | View Spectrum |
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