About 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(5-fluoro-3H-indol-2-yl)-1-hydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol
3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(5-fluoro-3H-indol-2-yl)-1-hydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol (PubChem CID 159759304) has the molecular formula C23H17ClFN6O2+
and a molecular weight of 463.88 g/mol. Its IUPAC name is 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(5-fluoro-3H-indol-2-yl)-1-hydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol.
Molecular Properties
| Compound Name | 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(5-fluoro-3H-indol-2-yl)-1-hydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol |
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| PubChem CID | 159759304 |
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| Molecular Formula | C23H17ClFN6O2+ |
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| Molecular Weight | 463.88 g/mol |
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| Exact Mass | 463.11 |
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| IUPAC Name | 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(5-fluoro-3H-indol-2-yl)-1-hydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol |
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| SMILES | O[n+]1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2c1C(O)(C1=Nc3ccc(F)cc3C1)CC2 |
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| InChI | InChI=1S/C23H17ClFN6O2/c24-16-1-4-20(30-12-26-28-29-30)18(10-16)15-7-13-5-6-23(32,22(13)31(33)11-15)21-9-14-8-17(25)2-3-19(14)27-21/h1-4,7-8,10-12,32-33H,5-6,9H2/q+1 |
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| InChIKey | NERCWHHLLXKDPE-UHFFFAOYSA-N |
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| XLogP | 3.11 |
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| TPSA | 100.30 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 463.88 |
| LogP ≤ 5 | 3.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(5-fluoro-3H-indol-2-yl)-1-hydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol?
The IUPAC name of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(5-fluoro-3H-indol-2-yl)-1-hydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol (CID 159759304) is 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(5-fluoro-3H-indol-2-yl)-1-hydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol.
What is the SMILES notation for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(5-fluoro-3H-indol-2-yl)-1-hydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol?
The canonical SMILES for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(5-fluoro-3H-indol-2-yl)-1-hydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol is O[n+]1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2c1C(O)(C1=Nc3ccc(F)cc3C1)CC2.
What is the InChIKey of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(5-fluoro-3H-indol-2-yl)-1-hydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol?
The InChIKey is NERCWHHLLXKDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN6O2/c24-16-1-4-20(30-12-26-28-29-30)18(10-16)15-7-13-5-6-23(32,22(13)31(33)11-15)21-9-14-8-17(25)2-3-19(14)27-21/h1-4,7-8,10-12,32-33H,5-6,9H2/q+1.
What are the key properties of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(5-fluoro-3H-indol-2-yl)-1-hydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol?
3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(5-fluoro-3H-indol-2-yl)-1-hydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol has a molecular weight of 463.88 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(5-fluoro-3H-indol-2-yl)-1-hydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol is sourced from PubChem (CID 159759304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).