About 1-tert-butyl-7-chloro-2-ethoxycarbonyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridin-1-ium-1-carboxylic acid
1-tert-butyl-7-chloro-2-ethoxycarbonyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridin-1-ium-1-carboxylic acid (PubChem CID 123670119) has the molecular formula C24H25ClF3N2O6+
and a molecular weight of 529.92 g/mol. Its IUPAC name is 1-tert-butyl-7-chloro-2-ethoxycarbonyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridin-1-ium-1-carboxylic acid.
Molecular Properties
| Compound Name | 1-tert-butyl-7-chloro-2-ethoxycarbonyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridin-1-ium-1-carboxylic acid |
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| PubChem CID | 123670119 |
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| Molecular Formula | C24H25ClF3N2O6+ |
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| Molecular Weight | 529.92 g/mol |
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| Exact Mass | 529.13 |
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| IUPAC Name | 1-tert-butyl-7-chloro-2-ethoxycarbonyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridin-1-ium-1-carboxylic acid |
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| SMILES | CCOC(=O)C1=C(CCOc2ccc(OC(F)(F)F)cc2)c2ccnc(Cl)c2[N+]1(C(=O)O)C(C)(C)C |
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| InChI | InChI=1S/C24H24ClF3N2O6/c1-5-34-21(31)19-17(11-13-35-14-6-8-15(9-7-14)36-24(26,27)28)16-10-12-29-20(25)18(16)30(19,22(32)33)23(2,3)4/h6-10,12H,5,11,13H2,1-4H3/p+1 |
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| InChIKey | ICNUKQVIJKHUGX-UHFFFAOYSA-O |
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| XLogP | 6.17 |
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| TPSA | 94.95 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 529.92 |
| LogP ≤ 5 | 6.17 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-tert-butyl-7-chloro-2-ethoxycarbonyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridin-1-ium-1-carboxylic acid?
The IUPAC name of 1-tert-butyl-7-chloro-2-ethoxycarbonyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridin-1-ium-1-carboxylic acid (CID 123670119) is 1-tert-butyl-7-chloro-2-ethoxycarbonyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridin-1-ium-1-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-7-chloro-2-ethoxycarbonyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridin-1-ium-1-carboxylic acid?
The canonical SMILES for 1-tert-butyl-7-chloro-2-ethoxycarbonyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridin-1-ium-1-carboxylic acid is CCOC(=O)C1=C(CCOc2ccc(OC(F)(F)F)cc2)c2ccnc(Cl)c2[N+]1(C(=O)O)C(C)(C)C.
What is the InChIKey of 1-tert-butyl-7-chloro-2-ethoxycarbonyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridin-1-ium-1-carboxylic acid?
The InChIKey is ICNUKQVIJKHUGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24ClF3N2O6/c1-5-34-21(31)19-17(11-13-35-14-6-8-15(9-7-14)36-24(26,27)28)16-10-12-29-20(25)18(16)30(19,22(32)33)23(2,3)4/h6-10,12H,5,11,13H2,1-4H3/p+1.
What are the key properties of 1-tert-butyl-7-chloro-2-ethoxycarbonyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridin-1-ium-1-carboxylic acid?
1-tert-butyl-7-chloro-2-ethoxycarbonyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridin-1-ium-1-carboxylic acid has a molecular weight of 529.92 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-7-chloro-2-ethoxycarbonyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridin-1-ium-1-carboxylic acid is sourced from PubChem (CID 123670119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).