About ethane;ethyl 2-ethyl-4-morpholin-4-yl-1-propan-2-yl-6-(trifluoromethylsulfonyloxy)pyrrolo[2,3-b]pyridine-5-carboxylate
ethane;ethyl 2-ethyl-4-morpholin-4-yl-1-propan-2-yl-6-(trifluoromethylsulfonyloxy)pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 144708551) has the molecular formula C22H32F3N3O6S
and a molecular weight of 523.57 g/mol. Its IUPAC name is ethane;ethyl 2-ethyl-4-morpholin-4-yl-1-propan-2-yl-6-(trifluoromethylsulfonyloxy)pyrrolo[2,3-b]pyridine-5-carboxylate.
Molecular Properties
| Compound Name | ethane;ethyl 2-ethyl-4-morpholin-4-yl-1-propan-2-yl-6-(trifluoromethylsulfonyloxy)pyrrolo[2,3-b]pyridine-5-carboxylate |
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| PubChem CID | 144708551 |
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| Molecular Formula | C22H32F3N3O6S |
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| Molecular Weight | 523.57 g/mol |
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| Exact Mass | 523.20 |
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| IUPAC Name | ethane;ethyl 2-ethyl-4-morpholin-4-yl-1-propan-2-yl-6-(trifluoromethylsulfonyloxy)pyrrolo[2,3-b]pyridine-5-carboxylate |
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| SMILES | CC.CCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)nc2c(cc(CC)n2C(C)C)c1N1CCOCC1 |
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| InChI | InChI=1S/C20H26F3N3O6S.C2H6/c1-5-13-11-14-16(25-7-9-30-10-8-25)15(19(27)31-6-2)18(24-17(14)26(13)12(3)4)32-33(28,29)20(21,22)23;1-2/h11-12H,5-10H2,1-4H3;1-2H3 |
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| InChIKey | YOCXSKDKVNODOU-UHFFFAOYSA-N |
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| XLogP | 4.45 |
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| TPSA | 99.96 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 523.57 |
| LogP ≤ 5 | 4.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethane;ethyl 2-ethyl-4-morpholin-4-yl-1-propan-2-yl-6-(trifluoromethylsulfonyloxy)pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethane;ethyl 2-ethyl-4-morpholin-4-yl-1-propan-2-yl-6-(trifluoromethylsulfonyloxy)pyrrolo[2,3-b]pyridine-5-carboxylate (CID 144708551) is ethane;ethyl 2-ethyl-4-morpholin-4-yl-1-propan-2-yl-6-(trifluoromethylsulfonyloxy)pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethane;ethyl 2-ethyl-4-morpholin-4-yl-1-propan-2-yl-6-(trifluoromethylsulfonyloxy)pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethane;ethyl 2-ethyl-4-morpholin-4-yl-1-propan-2-yl-6-(trifluoromethylsulfonyloxy)pyrrolo[2,3-b]pyridine-5-carboxylate is CC.CCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)nc2c(cc(CC)n2C(C)C)c1N1CCOCC1.
What is the InChIKey of ethane;ethyl 2-ethyl-4-morpholin-4-yl-1-propan-2-yl-6-(trifluoromethylsulfonyloxy)pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is YOCXSKDKVNODOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O6S.C2H6/c1-5-13-11-14-16(25-7-9-30-10-8-25)15(19(27)31-6-2)18(24-17(14)26(13)12(3)4)32-33(28,29)20(21,22)23;1-2/h11-12H,5-10H2,1-4H3;1-2H3.
What are the key properties of ethane;ethyl 2-ethyl-4-morpholin-4-yl-1-propan-2-yl-6-(trifluoromethylsulfonyloxy)pyrrolo[2,3-b]pyridine-5-carboxylate?
ethane;ethyl 2-ethyl-4-morpholin-4-yl-1-propan-2-yl-6-(trifluoromethylsulfonyloxy)pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 523.57 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-ethyl-4-morpholin-4-yl-1-propan-2-yl-6-(trifluoromethylsulfonyloxy)pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 144708551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).