Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 01:33:03 UTC |
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Update Date | 2021-09-24 01:33:03 UTC |
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HMDB ID | HMDB0303392 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | FIC |
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Description | 5-fluoro-1H-indole-2-carboxylic acid belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. Based on a literature review very few articles have been published on 5-fluoro-1H-indole-2-carboxylic acid. |
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Structure | OC(=O)C1=CC2=CC(F)=CC=C2N1 InChI=1S/C9H6FNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13) |
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Synonyms | Value | Source |
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5-Fluoro-1H-indole-2-carboxylate | Generator |
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Chemical Formula | C9H6FNO2 |
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Average Molecular Weight | 179.1478 |
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Monoisotopic Molecular Weight | 179.038256646 |
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IUPAC Name | 5-fluoro-1H-indole-2-carboxylic acid |
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Traditional Name | 5-fluoro-1H-indole-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C1=CC2=CC(F)=CC=C2N1 |
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InChI Identifier | InChI=1S/C9H6FNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13) |
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InChI Key | WTXBRZCVLDTWLP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to 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 | Indolecarboxylic acids and derivatives |
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Direct Parent | Indolecarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Indolecarboxylic acid derivative
- Indole
- Pyrrole-2-carboxylic acid
- Pyrrole-2-carboxylic acid or derivatives
- Aryl halide
- Benzenoid
- Substituted pyrrole
- Aryl fluoride
- Heteroaromatic compound
- Pyrrole
- Azacycle
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organopnictogen compound
- Organofluoride
- Organohalogen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen 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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FIC,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC2=CC(F)=CC=C2N1[Si](C)(C)C | 1889.2 | Semi standard non polar | 33892256 | FIC,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC2=CC(F)=CC=C2N1[Si](C)(C)C | 1866.4 | Standard non polar | 33892256 | FIC,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC2=CC(F)=CC=C2N1[Si](C)(C)C | 1846.3 | Standard polar | 33892256 | FIC,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=CC(F)=CC=C2N1[Si](C)(C)C(C)(C)C | 2274.3 | Semi standard non polar | 33892256 | FIC,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=CC(F)=CC=C2N1[Si](C)(C)C(C)(C)C | 2286.4 | Standard non polar | 33892256 | FIC,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=CC(F)=CC=C2N1[Si](C)(C)C(C)(C)C | 2152.3 | Standard polar | 33892256 |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - FIC 10V, Positive-QTOF | splash10-001i-0900000000-4744f7966e635f3fc778 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - FIC 20V, Positive-QTOF | splash10-001i-0900000000-11106949ce3ca1c5e83b | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - FIC 40V, Positive-QTOF | splash10-03xr-0900000000-53ab7ade0fea655dd4f8 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - FIC 10V, Negative-QTOF | splash10-004i-0900000000-bc309b5c19319946bfe8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - FIC 20V, Negative-QTOF | splash10-0059-0900000000-3f9c0d571c5f3e2716fd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - FIC 40V, Negative-QTOF | splash10-03e9-0900000000-b516ed1b13722cc9f190 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - FIC 10V, Positive-QTOF | splash10-001i-0900000000-92c5de9669dca5074a00 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - FIC 20V, Positive-QTOF | splash10-03e9-0900000000-2545c9634d2ed592141a | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - FIC 40V, Positive-QTOF | splash10-03e9-1900000000-f845ba09a7beb1a32c00 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - FIC 10V, Negative-QTOF | splash10-003r-0900000000-fc12d8d85809cbcb8a60 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - FIC 20V, Negative-QTOF | splash10-001i-0900000000-6c456b2ab52a5242a6f4 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - FIC 40V, Negative-QTOF | splash10-001i-0900000000-6c456b2ab52a5242a6f4 | 2021-10-21 | Wishart Lab | View Spectrum |
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