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 17:41:27 UTC |
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Update Date | 2023-02-21 17:19:57 UTC |
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HMDB ID | HMDB0031173 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 6-Hydroxy-1H-indole-3-acetamide |
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Description | 6-Hydroxy-1H-indole-3-acetamide, also known as 6-hi-3a, belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group. Based on a literature review very few articles have been published on 6-Hydroxy-1H-indole-3-acetamide. |
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Structure | NC(=O)CC1=CNC2=C1C=CC(O)=C2 InChI=1S/C10H10N2O2/c11-10(14)3-6-5-12-9-4-7(13)1-2-8(6)9/h1-2,4-5,12-13H,3H2,(H2,11,14) |
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Synonyms | Value | Source |
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6-HI-3a | HMDB | 2-(6-Hydroxy-1H-indol-3-yl)ethanimidate | HMDB | 6-Hydroxy-1H-indole-3-acetamide | MeSH |
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Chemical Formula | C10H10N2O2 |
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Average Molecular Weight | 190.1986 |
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Monoisotopic Molecular Weight | 190.074227574 |
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IUPAC Name | 2-(6-hydroxy-1H-indol-3-yl)acetamide |
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Traditional Name | 2-(6-hydroxy-1H-indol-3-yl)acetamide |
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CAS Registry Number | 192184-73-9 |
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SMILES | NC(=O)CC1=CNC2=C1C=CC(O)=C2 |
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InChI Identifier | InChI=1S/C10H10N2O2/c11-10(14)3-6-5-12-9-4-7(13)1-2-8(6)9/h1-2,4-5,12-13H,3H2,(H2,11,14) |
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InChI Key | PGXXGODNTPWQHZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group. |
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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 | Hydroxyindoles |
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Direct Parent | Hydroxyindoles |
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Alternative Parents | |
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Substituents | - 3-alkylindole
- Hydroxyindole
- Indole
- 1-hydroxy-2-unsubstituted benzenoid
- Substituted pyrrole
- Benzenoid
- Heteroaromatic compound
- Pyrrole
- Primary carboxylic acid amide
- Carboxamide group
- Azacycle
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Carbonyl group
- 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 | |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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6-Hydroxy-1H-indole-3-acetamide,1TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C(CC(N)=O)=C[NH]C2=C1 | 2345.8 | Semi standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,1TMS,isomer #2 | C[Si](C)(C)NC(=O)CC1=C[NH]C2=CC(O)=CC=C12 | 2338.8 | Semi standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,1TMS,isomer #3 | C[Si](C)(C)N1C=C(CC(N)=O)C2=CC=C(O)C=C21 | 2334.3 | Semi standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,2TMS,isomer #1 | C[Si](C)(C)NC(=O)CC1=C[NH]C2=CC(O[Si](C)(C)C)=CC=C12 | 2356.3 | Semi standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,2TMS,isomer #1 | C[Si](C)(C)NC(=O)CC1=C[NH]C2=CC(O[Si](C)(C)C)=CC=C12 | 2324.8 | Standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,2TMS,isomer #2 | C[Si](C)(C)OC1=CC=C2C(CC(N)=O)=CN([Si](C)(C)C)C2=C1 | 2355.1 | Semi standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,2TMS,isomer #2 | C[Si](C)(C)OC1=CC=C2C(CC(N)=O)=CN([Si](C)(C)C)C2=C1 | 2218.0 | Standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,2TMS,isomer #3 | C[Si](C)(C)N(C(=O)CC1=C[NH]C2=CC(O)=CC=C12)[Si](C)(C)C | 2438.3 | Semi standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,2TMS,isomer #3 | C[Si](C)(C)N(C(=O)CC1=C[NH]C2=CC(O)=CC=C12)[Si](C)(C)C | 2425.8 | Standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,2TMS,isomer #4 | C[Si](C)(C)NC(=O)CC1=CN([Si](C)(C)C)C2=CC(O)=CC=C12 | 2341.7 | Semi standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,2TMS,isomer #4 | C[Si](C)(C)NC(=O)CC1=CN([Si](C)(C)C)C2=CC(O)=CC=C12 | 2412.9 | Standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)=C[NH]C2=C1 | 2393.7 | Semi standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)=C[NH]C2=C1 | 2436.5 | Standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,3TMS,isomer #2 | C[Si](C)(C)NC(=O)CC1=CN([Si](C)(C)C)C2=CC(O[Si](C)(C)C)=CC=C12 | 2372.1 | Semi standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,3TMS,isomer #2 | C[Si](C)(C)NC(=O)CC1=CN([Si](C)(C)C)C2=CC(O[Si](C)(C)C)=CC=C12 | 2329.2 | Standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,3TMS,isomer #3 | C[Si](C)(C)N(C(=O)CC1=CN([Si](C)(C)C)C2=CC(O)=CC=C12)[Si](C)(C)C | 2426.7 | Semi standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,3TMS,isomer #3 | C[Si](C)(C)N(C(=O)CC1=CN([Si](C)(C)C)C2=CC(O)=CC=C12)[Si](C)(C)C | 2503.4 | Standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,4TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)=CN([Si](C)(C)C)C2=C1 | 2466.2 | Semi standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,4TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)=CN([Si](C)(C)C)C2=C1 | 2450.0 | Standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C(CC(N)=O)=C[NH]C2=C1 | 2604.7 | Semi standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC(=O)CC1=C[NH]C2=CC(O)=CC=C12 | 2596.9 | Semi standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N1C=C(CC(N)=O)C2=CC=C(O)C=C21 | 2574.1 | Semi standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(=O)CC1=C[NH]C2=CC(O[Si](C)(C)C(C)(C)C)=CC=C12 | 2826.5 | Semi standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(=O)CC1=C[NH]C2=CC(O[Si](C)(C)C(C)(C)C)=CC=C12 | 2748.5 | Standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C2C(CC(N)=O)=CN([Si](C)(C)C(C)(C)C)C2=C1 | 2858.8 | Semi standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C2C(CC(N)=O)=CN([Si](C)(C)C(C)(C)C)C2=C1 | 2642.2 | Standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(C(=O)CC1=C[NH]C2=CC(O)=CC=C12)[Si](C)(C)C(C)(C)C | 2860.5 | Semi standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(C(=O)CC1=C[NH]C2=CC(O)=CC=C12)[Si](C)(C)C(C)(C)C | 2868.1 | Standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)NC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(O)=CC=C12 | 2819.7 | Semi standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)NC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(O)=CC=C12 | 2806.4 | Standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C[NH]C2=C1 | 3099.9 | Semi standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C[NH]C2=C1 | 3066.6 | Standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(O[Si](C)(C)C(C)(C)C)=CC=C12 | 3026.8 | Semi standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(O[Si](C)(C)C(C)(C)C)=CC=C12 | 2940.0 | Standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(O)=CC=C12)[Si](C)(C)C(C)(C)C | 3063.4 | Semi standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(O)=CC=C12)[Si](C)(C)C(C)(C)C | 3104.1 | Standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CN([Si](C)(C)C(C)(C)C)C2=C1 | 3276.7 | Semi standard non polar | 33892256 | 6-Hydroxy-1H-indole-3-acetamide,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CN([Si](C)(C)C(C)(C)C)C2=C1 | 3219.2 | Standard non polar | 33892256 |
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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 - 6-Hydroxy-1H-indole-3-acetamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0005-1900000000-1653c95429913a8c4d5b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-Hydroxy-1H-indole-3-acetamide GC-MS (1 TMS) - 70eV, Positive | splash10-00dm-8790000000-45b6ea18c84febb5f83e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-Hydroxy-1H-indole-3-acetamide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | 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 - 6-Hydroxy-1H-indole-3-acetamide 10V, Positive-QTOF | splash10-006x-0900000000-de14fc15a207756b4c2b | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Hydroxy-1H-indole-3-acetamide 20V, Positive-QTOF | splash10-00dj-0900000000-75797c57d7ade8d64364 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Hydroxy-1H-indole-3-acetamide 40V, Positive-QTOF | splash10-000t-0900000000-ccda37806e581232eedb | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Hydroxy-1H-indole-3-acetamide 10V, Negative-QTOF | splash10-000i-0900000000-c0e17c19b05a4ff287a8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Hydroxy-1H-indole-3-acetamide 20V, Negative-QTOF | splash10-000j-2900000000-4eb14c6cc7733af68da5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Hydroxy-1H-indole-3-acetamide 40V, Negative-QTOF | splash10-0006-9200000000-bf56b91112ab3598410e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Hydroxy-1H-indole-3-acetamide 10V, Positive-QTOF | splash10-00dm-0900000000-57e604b71d1060e1b6bf | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Hydroxy-1H-indole-3-acetamide 20V, Positive-QTOF | splash10-006t-0900000000-b874f2038a5eba77f505 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Hydroxy-1H-indole-3-acetamide 40V, Positive-QTOF | splash10-0gba-1900000000-1c4acaaeb74d9663a92b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Hydroxy-1H-indole-3-acetamide 10V, Negative-QTOF | splash10-007a-0900000000-8d613d72e9ef06b7000a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Hydroxy-1H-indole-3-acetamide 20V, Negative-QTOF | splash10-006x-3900000000-f6b3b86efb20aab077c5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Hydroxy-1H-indole-3-acetamide 40V, Negative-QTOF | splash10-0006-9000000000-8ed5d346035c3042d26f | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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