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

C26H23ClN6O — CID 159466265

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

2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-5-methyl-3H-indole (PubChem CID 159466265) has the molecular formula C26H23ClN6O and a molecular weight of 470.96 g/mol. Its IUPAC name is 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-5-methyl-3H-indole.

Molecular Properties

• Compound Name: 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-5-methyl-3H-indole
• PubChem CID: 159466265
• Molecular Formula: C26H23ClN6O
• Molecular Weight: 470.96 g/mol
• Exact Mass: 470.16
• IUPAC Name: 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-5-methyl-3H-indole
• SMILES: Cc1ccc2c(c1)CC(C(CC1CC1)c1ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]1[O-])=N2
• InChI: InChI=1S/C26H23ClN6O/c1-16-2-7-23-19(10-16)12-24(29-23)22(11-17-3-4-17)26-8-5-18(14-33(26)34)21-13-20(27)6-9-25(21)32-15-28-30-31-32/h2,5-10,13-15,17,22H,3-4,11-12H2,1H3
• InChIKey: NKHXTDSMIXRYRH-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 82.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.96
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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]-5-methyl-3H-indole?

The IUPAC name of 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-5-methyl-3H-indole (CID 159466265) is 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-5-methyl-3H-indole.

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

The canonical SMILES for 2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-5-methyl-3H-indole is Cc1ccc2c(c1)CC(C(CC1CC1)c1ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]1[O-])=N2.

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

The InChIKey is NKHXTDSMIXRYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O/c1-16-2-7-23-19(10-16)12-24(29-23)22(11-17-3-4-17)26-8-5-18(14-33(26)34)21-13-20(27)6-9-25(21)32-15-28-30-31-32/h2,5-10,13-15,17,22H,3-4,11-12H2,1H3.

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

2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-5-methyl-3H-indole has a molecular weight of 470.96 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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]-5-methyl-3H-indole is sourced from PubChem (CID 159466265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).