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

C23H17ClFN6O2+ — CID 159759304

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
• PubChem CID: 159759304
• Molecular Formula: C23H17ClFN6O2+
• Molecular Weight: 463.88 g/mol
• Exact Mass: 463.11
• 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
• SMILES: O[n+]1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2c1C(O)(C1=Nc3ccc(F)cc3C1)CC2
• 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
• InChIKey: NERCWHHLLXKDPE-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 100.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
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'}

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).