| Record Information |
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| Version | 2.0 |
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| Created at | 2020-12-09 01:26:16 UTC |
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| Updated at | 2021-07-15 16:47:38 UTC |
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| NP-MRD ID | NP0003883 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | TMC-205 |
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| Provided By | NPAtlas |
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| Description | 6-[(1E)-3-methylbuta-1,3-dien-1-yl]-1H-indole-3-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. TMC-205 is found in bacterium and Strain TC 1630. TMC-205 was first documented in 2001 (PMID: 11592499). Based on a literature review very few articles have been published on 6-[(1E)-3-methylbuta-1,3-dien-1-yl]-1H-indole-3-carboxylic acid. |
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| Structure | [H]OC(=O)C1=C([H])N([H])C2=C([H])C(\C([H])=C(/[H])C(=C([H])[H])C([H])([H])[H])=C([H])C([H])=C12 InChI=1S/C14H13NO2/c1-9(2)3-4-10-5-6-11-12(14(16)17)8-15-13(11)7-10/h3-8,15H,1H2,2H3,(H,16,17)/b4-3+ |
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| Synonyms | | Value | Source |
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| 6-[(1E)-3-Methylbuta-1,3-dien-1-yl]-1H-indole-3-carboxylate | Generator | | (e)-6-(3-Methyl-1,3-butadienyl)- H-indole-3-carboxylic acid | MeSH |
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| Chemical Formula | C14H13NO2 |
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| Average Mass | 227.2630 Da |
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| Monoisotopic Mass | 227.09463 Da |
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| IUPAC Name | 6-[(1E)-3-methylbuta-1,3-dien-1-yl]-1H-indole-3-carboxylic acid |
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| Traditional Name | 6-[(1E)-3-methylbuta-1,3-dien-1-yl]-1H-indole-3-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=C)\C=C\C1=CC2=C(C=C1)C(=CN2)C(O)=O |
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| InChI Identifier | InChI=1S/C14H13NO2/c1-9(2)3-4-10-5-6-11-12(14(16)17)8-15-13(11)7-10/h3-8,15H,1H2,2H3,(H,16,17)/b4-3+ |
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| InChI Key | DGRQZYNJXNNHBY-ONEGZZNKSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | |
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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-3-carboxylic acid
- Pyrrole-3-carboxylic acid or derivatives
- Styrene
- Substituted pyrrole
- Benzenoid
- Pyrrole
- Heteroaromatic compound
- Vinylogous amide
- Carboxylic acid derivative
- Azacycle
- Carboxylic acid
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen 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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| 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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