Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 23:43:03 UTC |
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Update Date | 2021-09-26 22:55:57 UTC |
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HMDB ID | HMDB0246699 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide |
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Description | 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide, also known as EX527 CPD or selisistat, belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Based on a literature review a significant number of articles have been published on 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-chloro-2,3,4,9-tetrahydro-1h-carbazole-1-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | NC(=O)C1CCCC2=C1NC1=C2C=C(Cl)C=C1 InChI=1S/C13H13ClN2O/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(15)17)12(8)16-11/h4-6,9,16H,1-3H2,(H2,15,17) |
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Synonyms | Value | Source |
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EX527 CPD | HMDB | Selisistat | HMDB |
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Chemical Formula | C13H13ClN2O |
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Average Molecular Weight | 248.71 |
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Monoisotopic Molecular Weight | 248.0716407 |
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IUPAC Name | 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide |
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Traditional Name | 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide |
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CAS Registry Number | Not Available |
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SMILES | NC(=O)C1CCCC2=C1NC1=C2C=C(Cl)C=C1 |
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InChI Identifier | InChI=1S/C13H13ClN2O/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(15)17)12(8)16-11/h4-6,9,16H,1-3H2,(H2,15,17) |
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InChI Key | FUZYTVDVLBBXDL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. |
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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 | Carbazoles |
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Direct Parent | Carbazoles |
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Alternative Parents | |
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Substituents | - Carbazole
- 3-alkylindole
- Indole
- Aryl chloride
- Aryl halide
- Benzenoid
- Heteroaromatic compound
- Pyrrole
- Carboxamide group
- Primary carboxylic acid amide
- Carboxylic acid derivative
- Azacycle
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen 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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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-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide,1TMS,isomer #1 | C[Si](C)(C)NC(=O)C1CCCC2=C1[NH]C1=CC=C(Cl)C=C21 | 2468.0 | Semi standard non polar | 33892256 | 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide,1TMS,isomer #1 | C[Si](C)(C)NC(=O)C1CCCC2=C1[NH]C1=CC=C(Cl)C=C21 | 2323.9 | Standard non polar | 33892256 | 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide,1TMS,isomer #1 | C[Si](C)(C)NC(=O)C1CCCC2=C1[NH]C1=CC=C(Cl)C=C21 | 3172.0 | Standard polar | 33892256 | 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide,1TMS,isomer #2 | C[Si](C)(C)N1C2=C(CCCC2C(N)=O)C2=CC(Cl)=CC=C21 | 2612.9 | Semi standard non polar | 33892256 | 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide,1TMS,isomer #2 | C[Si](C)(C)N1C2=C(CCCC2C(N)=O)C2=CC(Cl)=CC=C21 | 2287.2 | Standard non polar | 33892256 | 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide,1TMS,isomer #2 | C[Si](C)(C)N1C2=C(CCCC2C(N)=O)C2=CC(Cl)=CC=C21 | 3364.5 | Standard polar | 33892256 | 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide,2TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1CCCC2=C1[NH]C1=CC=C(Cl)C=C21)[Si](C)(C)C | 2549.1 | Semi standard non polar | 33892256 | 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide,2TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1CCCC2=C1[NH]C1=CC=C(Cl)C=C21)[Si](C)(C)C | 2479.6 | Standard non polar | 33892256 | 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide,2TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1CCCC2=C1[NH]C1=CC=C(Cl)C=C21)[Si](C)(C)C | 3040.6 | Standard polar | 33892256 | 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide,2TMS,isomer #2 | C[Si](C)(C)NC(=O)C1CCCC2=C1N([Si](C)(C)C)C1=CC=C(Cl)C=C21 | 2466.1 | Semi standard non polar | 33892256 | 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide,2TMS,isomer #2 | C[Si](C)(C)NC(=O)C1CCCC2=C1N([Si](C)(C)C)C1=CC=C(Cl)C=C21 | 2353.1 | Standard non polar | 33892256 | 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide,2TMS,isomer #2 | C[Si](C)(C)NC(=O)C1CCCC2=C1N([Si](C)(C)C)C1=CC=C(Cl)C=C21 | 2790.9 | Standard polar | 33892256 | 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide,3TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1CCCC2=C1N([Si](C)(C)C)C1=CC=C(Cl)C=C21)[Si](C)(C)C | 2551.6 | Semi standard non polar | 33892256 | 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide,3TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1CCCC2=C1N([Si](C)(C)C)C1=CC=C(Cl)C=C21)[Si](C)(C)C | 2505.5 | Standard non polar | 33892256 | 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide,3TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1CCCC2=C1N([Si](C)(C)C)C1=CC=C(Cl)C=C21)[Si](C)(C)C | 2679.5 | Standard polar | 33892256 | 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(=O)C1CCCC2=C1[NH]C1=CC=C(Cl)C=C21 | 2692.1 | Semi standard non polar | 33892256 | 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(=O)C1CCCC2=C1[NH]C1=CC=C(Cl)C=C21 | 2588.6 | Standard non polar | 33892256 | 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(=O)C1CCCC2=C1[NH]C1=CC=C(Cl)C=C21 | 3251.1 | Standard polar | 33892256 | 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C2=C(CCCC2C(N)=O)C2=CC(Cl)=CC=C21 | 2750.9 | Semi standard non polar | 33892256 | 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C2=C(CCCC2C(N)=O)C2=CC(Cl)=CC=C21 | 2539.7 | Standard non polar | 33892256 | 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C2=C(CCCC2C(N)=O)C2=CC(Cl)=CC=C21 | 3409.3 | Standard polar | 33892256 | 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1CCCC2=C1[NH]C1=CC=C(Cl)C=C21)[Si](C)(C)C(C)(C)C | 3001.7 | Semi standard non polar | 33892256 | 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1CCCC2=C1[NH]C1=CC=C(Cl)C=C21)[Si](C)(C)C(C)(C)C | 2969.6 | Standard non polar | 33892256 | 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1CCCC2=C1[NH]C1=CC=C(Cl)C=C21)[Si](C)(C)C(C)(C)C | 3110.4 | Standard polar | 33892256 | 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC(=O)C1CCCC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C21 | 2852.9 | Semi standard non polar | 33892256 | 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC(=O)C1CCCC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C21 | 2841.7 | Standard non polar | 33892256 | 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC(=O)C1CCCC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C21 | 2956.3 | Standard polar | 33892256 | 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1CCCC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C21)[Si](C)(C)C(C)(C)C | 3105.5 | Semi standard non polar | 33892256 | 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1CCCC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C21)[Si](C)(C)C(C)(C)C | 3156.0 | Standard non polar | 33892256 | 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1CCCC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C21)[Si](C)(C)C(C)(C)C | 2939.1 | Standard 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-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udi-1190000000-9aad5b343613ee78b82a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide 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-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide 10V, Positive-QTOF | splash10-001i-0090000000-43948a6dfba5a7fff035 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide 20V, Positive-QTOF | splash10-0f89-0090000000-c9ce9d40bdfa4b98ccf0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide 40V, Positive-QTOF | splash10-014i-0930000000-967a56c8cec0df593ce2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide 10V, Negative-QTOF | splash10-0002-1090000000-b6f457b4291d8c9aca1e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide 20V, Negative-QTOF | splash10-0005-7090000000-0be60bf575e6eb47eb86 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide 40V, Negative-QTOF | splash10-001l-9110000000-edd437a4ceb4a77199e7 | 2021-10-12 | Wishart Lab | View Spectrum |
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