2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid

C26H21ClN6O3 — CID 161081509

About 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid

2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid (PubChem CID 161081509) has the molecular formula C26H21ClN6O3 and a molecular weight of 500.95 g/mol. Its IUPAC name is 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid
• PubChem CID: 161081509
• Molecular Formula: C26H21ClN6O3
• Molecular Weight: 500.95 g/mol
• Exact Mass: 500.14
• IUPAC Name: 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)N=C(C(CC1CC1)c1ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]1[O-])C2
• InChI: InChI=1S/C26H21ClN6O3/c27-19-6-8-24(32-14-28-30-31-32)20(12-19)18-5-7-25(33(36)13-18)21(9-15-1-2-15)23-10-16-3-4-17(26(34)35)11-22(16)29-23/h3-8,11-15,21H,1-2,9-10H2,(H,34,35)
• InChIKey: GHKUOVUKKBYVNM-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 120.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.95
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid?

The IUPAC name of 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid (CID 161081509) is 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid.

What is the SMILES notation for 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid?

The canonical SMILES for 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid is O=C(O)c1ccc2c(c1)N=C(C(CC1CC1)c1ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]1[O-])C2.

What is the InChIKey of 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid?

The InChIKey is GHKUOVUKKBYVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN6O3/c27-19-6-8-24(32-14-28-30-31-32)20(12-19)18-5-7-25(33(36)13-18)21(9-15-1-2-15)23-10-16-3-4-17(26(34)35)11-22(16)29-23/h3-8,11-15,21H,1-2,9-10H2,(H,34,35).

What are the key properties of 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid?

2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid has a molecular weight of 500.95 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-indole-6-carboxylic acid is sourced from PubChem (CID 161081509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).