Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 20:08:39 UTC |
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Update Date | 2021-09-26 23:15:29 UTC |
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HMDB ID | HMDB0258522 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (Z)-5-Chloro-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one |
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Description | (Z)-5-Chloro-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole. Based on a literature review very few articles have been published on (Z)-5-Chloro-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (z)-5-chloro-3-((3,5-dimethyl-1h-pyrrol-2-yl)methylene)indolin-2-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (Z)-5-Chloro-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one 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 | CC1=CC(C)=C(N1)C=C1C(=O)NC2=C1C=C(Cl)C=C2 InChI=1S/C15H13ClN2O/c1-8-5-9(2)17-14(8)7-12-11-6-10(16)3-4-13(11)18-15(12)19/h3-7,17H,1-2H3,(H,18,19) |
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Synonyms | Not Available |
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Chemical Formula | C15H13ClN2O |
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Average Molecular Weight | 272.73 |
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Monoisotopic Molecular Weight | 272.0716407 |
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IUPAC Name | 5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one |
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Traditional Name | 5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC(C)=C(N1)C=C1C(=O)NC2=C1C=C(Cl)C=C2 |
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InChI Identifier | InChI=1S/C15H13ClN2O/c1-8-5-9(2)17-14(8)7-12-11-6-10(16)3-4-13(11)18-15(12)19/h3-7,17H,1-2H3,(H,18,19) |
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InChI Key | XLBQNZICMYZIQT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole. |
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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 | Indolines |
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Direct Parent | Indolines |
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Alternative Parents | |
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Substituents | - Dihydroindole
- Aryl chloride
- Aryl halide
- Benzenoid
- Substituted pyrrole
- Heteroaromatic compound
- Pyrrole
- Carboxamide group
- Lactam
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Azacycle
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 163.795 | 30932474 | DeepCCS | [M-H]- | 161.437 | 30932474 | DeepCCS | [M-2H]- | 194.323 | 30932474 | DeepCCS | [M+Na]+ | 169.888 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(Z)-5-Chloro-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one,1TMS,isomer #1 | CC1=C(C=C2C(=O)NC3=CC=C(Cl)C=C23)N([Si](C)(C)C)C(C)=C1 | 2770.5 | Semi standard non polar | 33892256 | (Z)-5-Chloro-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one,1TMS,isomer #1 | CC1=C(C=C2C(=O)NC3=CC=C(Cl)C=C23)N([Si](C)(C)C)C(C)=C1 | 2702.3 | Standard non polar | 33892256 | (Z)-5-Chloro-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one,1TMS,isomer #1 | CC1=C(C=C2C(=O)NC3=CC=C(Cl)C=C23)N([Si](C)(C)C)C(C)=C1 | 3449.5 | Standard polar | 33892256 | (Z)-5-Chloro-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one,1TMS,isomer #2 | CC1=CC(C)=C(C=C2C(=O)N([Si](C)(C)C)C3=CC=C(Cl)C=C23)[NH]1 | 2688.1 | Semi standard non polar | 33892256 | (Z)-5-Chloro-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one,1TMS,isomer #2 | CC1=CC(C)=C(C=C2C(=O)N([Si](C)(C)C)C3=CC=C(Cl)C=C23)[NH]1 | 2440.9 | Standard non polar | 33892256 | (Z)-5-Chloro-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one,1TMS,isomer #2 | CC1=CC(C)=C(C=C2C(=O)N([Si](C)(C)C)C3=CC=C(Cl)C=C23)[NH]1 | 3067.3 | Standard polar | 33892256 | (Z)-5-Chloro-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one,2TMS,isomer #1 | CC1=C(C=C2C(=O)N([Si](C)(C)C)C3=CC=C(Cl)C=C23)N([Si](C)(C)C)C(C)=C1 | 2730.9 | Semi standard non polar | 33892256 | (Z)-5-Chloro-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one,2TMS,isomer #1 | CC1=C(C=C2C(=O)N([Si](C)(C)C)C3=CC=C(Cl)C=C23)N([Si](C)(C)C)C(C)=C1 | 2599.4 | Standard non polar | 33892256 | (Z)-5-Chloro-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one,2TMS,isomer #1 | CC1=C(C=C2C(=O)N([Si](C)(C)C)C3=CC=C(Cl)C=C23)N([Si](C)(C)C)C(C)=C1 | 2815.7 | Standard polar | 33892256 | (Z)-5-Chloro-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one,1TBDMS,isomer #1 | CC1=C(C=C2C(=O)NC3=CC=C(Cl)C=C23)N([Si](C)(C)C(C)(C)C)C(C)=C1 | 2978.6 | Semi standard non polar | 33892256 | (Z)-5-Chloro-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one,1TBDMS,isomer #1 | CC1=C(C=C2C(=O)NC3=CC=C(Cl)C=C23)N([Si](C)(C)C(C)(C)C)C(C)=C1 | 2922.1 | Standard non polar | 33892256 | (Z)-5-Chloro-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one,1TBDMS,isomer #1 | CC1=C(C=C2C(=O)NC3=CC=C(Cl)C=C23)N([Si](C)(C)C(C)(C)C)C(C)=C1 | 3470.8 | Standard polar | 33892256 | (Z)-5-Chloro-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one,1TBDMS,isomer #2 | CC1=CC(C)=C(C=C2C(=O)N([Si](C)(C)C(C)(C)C)C3=CC=C(Cl)C=C23)[NH]1 | 2914.7 | Semi standard non polar | 33892256 | (Z)-5-Chloro-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one,1TBDMS,isomer #2 | CC1=CC(C)=C(C=C2C(=O)N([Si](C)(C)C(C)(C)C)C3=CC=C(Cl)C=C23)[NH]1 | 2656.0 | Standard non polar | 33892256 | (Z)-5-Chloro-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one,1TBDMS,isomer #2 | CC1=CC(C)=C(C=C2C(=O)N([Si](C)(C)C(C)(C)C)C3=CC=C(Cl)C=C23)[NH]1 | 3125.9 | Standard polar | 33892256 | (Z)-5-Chloro-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one,2TBDMS,isomer #1 | CC1=C(C=C2C(=O)N([Si](C)(C)C(C)(C)C)C3=CC=C(Cl)C=C23)N([Si](C)(C)C(C)(C)C)C(C)=C1 | 3140.1 | Semi standard non polar | 33892256 | (Z)-5-Chloro-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one,2TBDMS,isomer #1 | CC1=C(C=C2C(=O)N([Si](C)(C)C(C)(C)C)C3=CC=C(Cl)C=C23)N([Si](C)(C)C(C)(C)C)C(C)=C1 | 3004.7 | Standard non polar | 33892256 | (Z)-5-Chloro-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one,2TBDMS,isomer #1 | CC1=C(C=C2C(=O)N([Si](C)(C)C(C)(C)C)C3=CC=C(Cl)C=C23)N([Si](C)(C)C(C)(C)C)C(C)=C1 | 2975.3 | Standard polar | 33892256 |
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