| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-07 22:14:21 UTC |
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| Updated at | 2022-09-07 22:14:21 UTC |
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| NP-MRD ID | NP0257185 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2-(2-{12,14,14,19-tetramethyl-8,19-diazapentacyclo[7.7.3.0¹,⁹.0²,⁷.0¹⁰,¹⁵]nonadeca-2,4,6,11-tetraen-16-yl}-1h-indol-3-yl)ethanol |
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| Description | 2-(2-{12,14,14,19-Tetramethyl-8,19-diazapentacyclo[7.7.3.0¹,⁹.0²,⁷.0¹⁰,¹⁵]Nonadeca-2,4,6,11-tetraen-16-yl}-1H-indol-3-yl)ethan-1-ol belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. 2-(2-{12,14,14,19-Tetramethyl-8,19-diazapentacyclo[7.7.3.0¹,⁹.0²,⁷.0¹⁰,¹⁵]Nonadeca-2,4,6,11-tetraen-16-yl}-1H-indol-3-yl)ethan-1-ol is a very strong basic compound (based on its pKa). |
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| Structure | CN1CCC23C(C4C(C=C(C)CC4(C)C)C12NC1=CC=CC=C31)C1=C(CCO)C2=CC=CC=C2N1 InChI=1S/C31H37N3O/c1-19-17-23-26(29(2,3)18-19)27(28-21(13-16-35)20-9-5-7-11-24(20)32-28)30-14-15-34(4)31(23,30)33-25-12-8-6-10-22(25)30/h5-12,17,23,26-27,32-33,35H,13-16,18H2,1-4H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C31H37N3O |
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| Average Mass | 467.6570 Da |
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| Monoisotopic Mass | 467.29366 Da |
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| IUPAC Name | 2-(2-{12,14,14,19-tetramethyl-8,19-diazapentacyclo[7.7.3.0¹,⁹.0²,⁷.0¹⁰,¹⁵]nonadeca-2,4,6,11-tetraen-16-yl}-1H-indol-3-yl)ethan-1-ol |
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| Traditional Name | 2-(2-{12,14,14,19-tetramethyl-8,19-diazapentacyclo[7.7.3.0¹,⁹.0²,⁷.0¹⁰,¹⁵]nonadeca-2,4,6,11-tetraen-16-yl}-1H-indol-3-yl)ethanol |
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| CAS Registry Number | Not Available |
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| SMILES | CN1CCC23C(C4C(C=C(C)CC4(C)C)C12NC1=CC=CC=C31)C1=C(CCO)C2=CC=CC=C2N1 |
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| InChI Identifier | InChI=1S/C31H37N3O/c1-19-17-23-26(29(2,3)18-19)27(28-21(13-16-35)20-9-5-7-11-24(20)32-28)30-14-15-34(4)31(23,30)33-25-12-8-6-10-22(25)30/h5-12,17,23,26-27,32-33,35H,13-16,18H2,1-4H3 |
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| InChI Key | DQUWKOZIVLIXFY-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 | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole 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 | Pyrroloindoles |
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| Direct Parent | Pyrroloindoles |
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| Alternative Parents | |
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| Substituents | - Pyrroloindole
- 2,3-cyclopentanoindoline
- 3-alkylindole
- Indole
- Dihydroindole
- Secondary aliphatic/aromatic amine
- Benzenoid
- N-alkylpyrrolidine
- Substituted pyrrole
- Pyrrole
- Pyrrolidine
- Heteroaromatic compound
- Azacycle
- Secondary amine
- Hydrocarbon derivative
- Organopnictogen compound
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Alcohol
- Amine
- 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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