4-[5-carboxyoxy-2-[3-(4-octylphenoxy)-2-oxopropyl]-1H-indole-3-carbonyl]benzoic acid

C34H35NO8 — CID 68729055

About 4-[5-carboxyoxy-2-[3-(4-octylphenoxy)-2-oxopropyl]-1H-indole-3-carbonyl]benzoic acid

4-[5-carboxyoxy-2-[3-(4-octylphenoxy)-2-oxopropyl]-1H-indole-3-carbonyl]benzoic acid (PubChem CID 68729055) has the molecular formula C34H35NO8 and a molecular weight of 585.65 g/mol. Its IUPAC name is 4-[5-carboxyoxy-2-[3-(4-octylphenoxy)-2-oxopropyl]-1H-indole-3-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-carboxyoxy-2-[3-(4-octylphenoxy)-2-oxopropyl]-1H-indole-3-carbonyl]benzoic acid
• PubChem CID: 68729055
• Molecular Formula: C34H35NO8
• Molecular Weight: 585.65 g/mol
• Exact Mass: 585.24
• IUPAC Name: 4-[5-carboxyoxy-2-[3-(4-octylphenoxy)-2-oxopropyl]-1H-indole-3-carbonyl]benzoic acid
• SMILES: CCCCCCCCc1ccc(OCC(=O)Cc2[nH]c3ccc(OC(=O)O)cc3c2C(=O)c2ccc(C(=O)O)cc2)cc1
• InChI: InChI=1S/C34H35NO8/c1-2-3-4-5-6-7-8-22-9-15-26(16-10-22)42-21-25(36)19-30-31(32(37)23-11-13-24(14-12-23)33(38)39)28-20-27(43-34(40)41)17-18-29(28)35-30/h9-18,20,35H,2-8,19,21H2,1H3,(H,38,39)(H,40,41)
• InChIKey: BORKPZTWZLXWDK-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 142.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.65
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-carboxyoxy-2-[3-(4-octylphenoxy)-2-oxopropyl]-1H-indole-3-carbonyl]benzoic acid?

The IUPAC name of 4-[5-carboxyoxy-2-[3-(4-octylphenoxy)-2-oxopropyl]-1H-indole-3-carbonyl]benzoic acid (CID 68729055) is 4-[5-carboxyoxy-2-[3-(4-octylphenoxy)-2-oxopropyl]-1H-indole-3-carbonyl]benzoic acid.

What is the SMILES notation for 4-[5-carboxyoxy-2-[3-(4-octylphenoxy)-2-oxopropyl]-1H-indole-3-carbonyl]benzoic acid?

The canonical SMILES for 4-[5-carboxyoxy-2-[3-(4-octylphenoxy)-2-oxopropyl]-1H-indole-3-carbonyl]benzoic acid is CCCCCCCCc1ccc(OCC(=O)Cc2[nH]c3ccc(OC(=O)O)cc3c2C(=O)c2ccc(C(=O)O)cc2)cc1.

What is the InChIKey of 4-[5-carboxyoxy-2-[3-(4-octylphenoxy)-2-oxopropyl]-1H-indole-3-carbonyl]benzoic acid?

The InChIKey is BORKPZTWZLXWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO8/c1-2-3-4-5-6-7-8-22-9-15-26(16-10-22)42-21-25(36)19-30-31(32(37)23-11-13-24(14-12-23)33(38)39)28-20-27(43-34(40)41)17-18-29(28)35-30/h9-18,20,35H,2-8,19,21H2,1H3,(H,38,39)(H,40,41).

What are the key properties of 4-[5-carboxyoxy-2-[3-(4-octylphenoxy)-2-oxopropyl]-1H-indole-3-carbonyl]benzoic acid?

4-[5-carboxyoxy-2-[3-(4-octylphenoxy)-2-oxopropyl]-1H-indole-3-carbonyl]benzoic acid has a molecular weight of 585.65 g/mol, XLogP of 7.25, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-carboxyoxy-2-[3-(4-octylphenoxy)-2-oxopropyl]-1H-indole-3-carbonyl]benzoic acid is sourced from PubChem (CID 68729055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).