| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-05 20:08:35 UTC |
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| Updated at | 2021-07-15 17:06:53 UTC |
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| NP-MRD ID | NP0010720 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Deschloro 12-epi-fischerindole I nitrile |
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| Provided By | NPAtlas |
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| Description | (6AS,9S)-9-ethenyl-6,6,9-trimethyl-5H,6H,6aH,7H,8H,9H-indeno[2,1-b]indole-10-carbonitrile belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Deschloro 12-epi-fischerindole I nitrile is found in Fischerella sp. Deschloro 12-epi-fischerindole I nitrile was first documented in 2012 (PMID: 22470225). Based on a literature review very few articles have been published on (6aS,9S)-9-ethenyl-6,6,9-trimethyl-5H,6H,6aH,7H,8H,9H-indeno[2,1-b]indole-10-carbonitrile. |
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| Structure | [H]C([H])=C([H])[C@]1(C(C#N)=C2C3=C(N([H])C4=C([H])C([H])=C([H])C([H])=C34)C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C1([H])[H])C([H])([H])[H] InChI=1S/C21H22N2/c1-5-21(4)11-10-14-18(15(21)12-22)17-13-8-6-7-9-16(13)23-19(17)20(14,2)3/h5-9,14,23H,1,10-11H2,2-4H3/t14-,21+/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C21H22N2 |
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| Average Mass | 302.4210 Da |
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| Monoisotopic Mass | 302.17830 Da |
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| IUPAC Name | (6aS,9S)-9-ethenyl-6,6,9-trimethyl-5H,6H,6aH,7H,8H,9H-indeno[2,1-b]indole-10-carbonitrile |
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| Traditional Name | (6aS,9S)-9-ethenyl-6,6,9-trimethyl-5H,6aH,7H,8H-indeno[2,1-b]indole-10-carbonitrile |
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| CAS Registry Number | Not Available |
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| SMILES | CC1(C)[C@H]2CC[C@@](C)(C=C)C(C#N)=C2C2=C1NC1=CC=CC=C21 |
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| InChI Identifier | InChI=1S/C21H22N2/c1-5-21(4)11-10-14-18(15(21)12-22)17-13-8-6-7-9-16(13)23-19(17)20(14,2)3/h5-9,14,23H,1,10-11H2,2-4H3/t14-,21+/m0/s1 |
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| InChI Key | KTONQTZUWGFNIE-LHSJRXKWSA-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 indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. |
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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 | Indoles |
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| Direct Parent | Indoles |
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| Alternative Parents | |
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| Substituents | - Indole
- Benzenoid
- Heteroaromatic compound
- Pyrrole
- Azacycle
- Nitrile
- Carbonitrile
- Organic nitrogen compound
- Cyanide
- Hydrocarbon derivative
- Organonitrogen 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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