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 20:27:07 UTC |
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Update Date | 2021-09-26 23:15:52 UTC |
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HMDB ID | HMDB0258731 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one |
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Description | 3-[bis(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-indol-2-one belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on 3-[bis(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-indol-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-[bis(4-methoxyphenyl)methylidene]-1h-indol-2-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-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 | COC1=CC=C(C=C1)C(=C1C(=O)NC2=CC=CC=C12)C1=CC=C(OC)C=C1 InChI=1S/C23H19NO3/c1-26-17-11-7-15(8-12-17)21(16-9-13-18(27-2)14-10-16)22-19-5-3-4-6-20(19)24-23(22)25/h3-14H,1-2H3,(H,24,25) |
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Synonyms | Value | Source |
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3-Bis(4-methoxyphenyl)methylene-2-indolinone | MeSH | TAS 301 | MeSH |
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Chemical Formula | C23H19NO3 |
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Average Molecular Weight | 357.409 |
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Monoisotopic Molecular Weight | 357.136493476 |
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IUPAC Name | 3-[bis(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-indol-2-one |
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Traditional Name | 3-[bis(4-methoxyphenyl)methylidene]-1H-indol-2-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(C=C1)C(=C1C(=O)NC2=CC=CC=C12)C1=CC=C(OC)C=C1 |
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InChI Identifier | InChI=1S/C23H19NO3/c1-26-17-11-7-15(8-12-17)21(16-9-13-18(27-2)14-10-16)22-19-5-3-4-6-20(19)24-23(22)25/h3-14H,1-2H3,(H,24,25) |
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InChI Key | KUEYYIJXBRWZIB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Diphenylmethanes |
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Direct Parent | Diphenylmethanes |
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Alternative Parents | |
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Substituents | - Diphenylmethane
- Indole or derivatives
- Dihydroindole
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- Carboxamide group
- Secondary carboxylic acid amide
- Lactam
- Carboxylic acid derivative
- Azacycle
- Organoheterocyclic compound
- Ether
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organic oxygen 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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3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one,1TMS,isomer #1 | COC1=CC=C(C(=C2C(=O)N([Si](C)(C)C)C3=CC=CC=C23)C2=CC=C(OC)C=C2)C=C1 | 3390.3 | Semi standard non polar | 33892256 | 3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one,1TMS,isomer #1 | COC1=CC=C(C(=C2C(=O)N([Si](C)(C)C)C3=CC=CC=C23)C2=CC=C(OC)C=C2)C=C1 | 2819.6 | Standard non polar | 33892256 | 3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one,1TMS,isomer #1 | COC1=CC=C(C(=C2C(=O)N([Si](C)(C)C)C3=CC=CC=C23)C2=CC=C(OC)C=C2)C=C1 | 4077.3 | Standard polar | 33892256 | 3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one,1TBDMS,isomer #1 | COC1=CC=C(C(=C2C(=O)N([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C2=CC=C(OC)C=C2)C=C1 | 3639.0 | Semi standard non polar | 33892256 | 3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one,1TBDMS,isomer #1 | COC1=CC=C(C(=C2C(=O)N([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C2=CC=C(OC)C=C2)C=C1 | 2968.6 | Standard non polar | 33892256 | 3-[Bis(4-methoxyphenyl)methylidene]-1H-indol-2-one,1TBDMS,isomer #1 | COC1=CC=C(C(=C2C(=O)N([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C2=CC=C(OC)C=C2)C=C1 | 4085.5 | Standard polar | 33892256 |
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