| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 08:14:41 UTC |
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| Updated at | 2022-09-12 08:14:41 UTC |
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| NP-MRD ID | NP0326569 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2-(2-hydroxypropan-2-yl)-4-methoxy-2h,3h,5h-cyclopenta[b]carbazol-1-one |
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| Description | 2-(2-Hydroxypropan-2-yl)-4-methoxy-1H,2H,3H,5H-cyclopenta[b]carbazol-1-one 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. 2-(2-hydroxypropan-2-yl)-4-methoxy-2h,3h,5h-cyclopenta[b]carbazol-1-one is found in Clausena lansium. 2-(2-Hydroxypropan-2-yl)-4-methoxy-1H,2H,3H,5H-cyclopenta[b]carbazol-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | COC1=C2CC(C(=O)C2=CC2=C1NC1=C2C=CC=C1)C(C)(C)O InChI=1S/C19H19NO3/c1-19(2,22)14-9-13-12(17(14)21)8-11-10-6-4-5-7-15(10)20-16(11)18(13)23-3/h4-8,14,20,22H,9H2,1-3H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C19H19NO3 |
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| Average Mass | 309.3650 Da |
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| Monoisotopic Mass | 309.13649 Da |
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| IUPAC Name | 2-(2-hydroxypropan-2-yl)-4-methoxy-1H,2H,3H,5H-cyclopenta[b]carbazol-1-one |
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| Traditional Name | 2-(2-hydroxypropan-2-yl)-4-methoxy-2H,3H,5H-cyclopenta[b]carbazol-1-one |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=C2CC(C(=O)C2=CC2=C1NC1=C2C=CC=C1)C(C)(C)O |
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| InChI Identifier | InChI=1S/C19H19NO3/c1-19(2,22)14-9-13-12(17(14)21)8-11-10-6-4-5-7-15(10)20-16(11)18(13)23-3/h4-8,14,20,22H,9H2,1-3H3 |
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| InChI Key | HUVMTAAZSQULAB-UHFFFAOYSA-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, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, 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 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
- Indanone
- Indane
- Indole
- Anisole
- Aryl alkyl ketone
- Aryl ketone
- Alkyl aryl ether
- Benzenoid
- Heteroaromatic compound
- Pyrrole
- Tertiary alcohol
- Ketone
- Ether
- Azacycle
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic nitrogen compound
- 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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| 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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