2-[3-(1-octylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid

C23H30N4O3 — CID 131965195

About 2-[3-(1-octylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid

2-[3-(1-octylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid (PubChem CID 131965195) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[3-(1-octylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-(1-octylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
• PubChem CID: 131965195
• Molecular Formula: C23H30N4O3
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.23
• IUPAC Name: 2-[3-(1-octylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
• SMILES: CCCCCCCCn1cc(-c2noc(C3CCCN3C(=O)O)n2)c2ccccc21
• InChI: InChI=1S/C23H30N4O3/c1-2-3-4-5-6-9-14-26-16-18(17-11-7-8-12-19(17)26)21-24-22(30-25-21)20-13-10-15-27(20)23(28)29/h7-8,11-12,16,20H,2-6,9-10,13-15H2,1H3,(H,28,29)
• InChIKey: NKXXMEMASJDISQ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 84.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-octylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?

The IUPAC name of 2-[3-(1-octylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid (CID 131965195) is 2-[3-(1-octylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 2-[3-(1-octylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for 2-[3-(1-octylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid is CCCCCCCCn1cc(-c2noc(C3CCCN3C(=O)O)n2)c2ccccc21.

What is the InChIKey of 2-[3-(1-octylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?

The InChIKey is NKXXMEMASJDISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-2-3-4-5-6-9-14-26-16-18(17-11-7-8-12-19(17)26)21-24-22(30-25-21)20-13-10-15-27(20)23(28)29/h7-8,11-12,16,20H,2-6,9-10,13-15H2,1H3,(H,28,29).

What are the key properties of 2-[3-(1-octylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?

2-[3-(1-octylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 410.52 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1-octylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 131965195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).