4-[1-(carboxymethyl)-7-[2-[4-[4-(2,6-difluorophenoxy)butoxy]phenyl]ethenyl]-4-fluoro-2-methylindol-3-yl]butanoic acid

C33H32F3NO6 — CID 68693233

About 4-[1-(carboxymethyl)-7-[2-[4-[4-(2,6-difluorophenoxy)butoxy]phenyl]ethenyl]-4-fluoro-2-methylindol-3-yl]butanoic acid

4-[1-(carboxymethyl)-7-[2-[4-[4-(2,6-difluorophenoxy)butoxy]phenyl]ethenyl]-4-fluoro-2-methylindol-3-yl]butanoic acid (PubChem CID 68693233) has the molecular formula C33H32F3NO6 and a molecular weight of 595.61 g/mol. Its IUPAC name is 4-[1-(carboxymethyl)-7-[2-[4-[4-(2,6-difluorophenoxy)butoxy]phenyl]ethenyl]-4-fluoro-2-methylindol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[1-(carboxymethyl)-7-[2-[4-[4-(2,6-difluorophenoxy)butoxy]phenyl]ethenyl]-4-fluoro-2-methylindol-3-yl]butanoic acid
• PubChem CID: 68693233
• Molecular Formula: C33H32F3NO6
• Molecular Weight: 595.61 g/mol
• Exact Mass: 595.22
• IUPAC Name: 4-[1-(carboxymethyl)-7-[2-[4-[4-(2,6-difluorophenoxy)butoxy]phenyl]ethenyl]-4-fluoro-2-methylindol-3-yl]butanoic acid
• SMILES: Cc1c(CCCC(=O)O)c2c(F)ccc(C=Cc3ccc(OCCCCOc4c(F)cccc4F)cc3)c2n1CC(=O)O
• InChI: InChI=1S/C33H32F3NO6/c1-21-25(6-4-9-29(38)39)31-26(34)17-14-23(32(31)37(21)20-30(40)41)13-10-22-11-15-24(16-12-22)42-18-2-3-19-43-33-27(35)7-5-8-28(33)36/h5,7-8,10-17H,2-4,6,9,18-20H2,1H3,(H,38,39)(H,40,41)
• InChIKey: AMUHPZSHKSEKRK-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 97.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.61
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(carboxymethyl)-7-[2-[4-[4-(2,6-difluorophenoxy)butoxy]phenyl]ethenyl]-4-fluoro-2-methylindol-3-yl]butanoic acid?

The IUPAC name of 4-[1-(carboxymethyl)-7-[2-[4-[4-(2,6-difluorophenoxy)butoxy]phenyl]ethenyl]-4-fluoro-2-methylindol-3-yl]butanoic acid (CID 68693233) is 4-[1-(carboxymethyl)-7-[2-[4-[4-(2,6-difluorophenoxy)butoxy]phenyl]ethenyl]-4-fluoro-2-methylindol-3-yl]butanoic acid.

What is the SMILES notation for 4-[1-(carboxymethyl)-7-[2-[4-[4-(2,6-difluorophenoxy)butoxy]phenyl]ethenyl]-4-fluoro-2-methylindol-3-yl]butanoic acid?

The canonical SMILES for 4-[1-(carboxymethyl)-7-[2-[4-[4-(2,6-difluorophenoxy)butoxy]phenyl]ethenyl]-4-fluoro-2-methylindol-3-yl]butanoic acid is Cc1c(CCCC(=O)O)c2c(F)ccc(C=Cc3ccc(OCCCCOc4c(F)cccc4F)cc3)c2n1CC(=O)O.

What is the InChIKey of 4-[1-(carboxymethyl)-7-[2-[4-[4-(2,6-difluorophenoxy)butoxy]phenyl]ethenyl]-4-fluoro-2-methylindol-3-yl]butanoic acid?

The InChIKey is AMUHPZSHKSEKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3NO6/c1-21-25(6-4-9-29(38)39)31-26(34)17-14-23(32(31)37(21)20-30(40)41)13-10-22-11-15-24(16-12-22)42-18-2-3-19-43-33-27(35)7-5-8-28(33)36/h5,7-8,10-17H,2-4,6,9,18-20H2,1H3,(H,38,39)(H,40,41).

What are the key properties of 4-[1-(carboxymethyl)-7-[2-[4-[4-(2,6-difluorophenoxy)butoxy]phenyl]ethenyl]-4-fluoro-2-methylindol-3-yl]butanoic acid?

4-[1-(carboxymethyl)-7-[2-[4-[4-(2,6-difluorophenoxy)butoxy]phenyl]ethenyl]-4-fluoro-2-methylindol-3-yl]butanoic acid has a molecular weight of 595.61 g/mol, XLogP of 7.27, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(carboxymethyl)-7-[2-[4-[4-(2,6-difluorophenoxy)butoxy]phenyl]ethenyl]-4-fluoro-2-methylindol-3-yl]butanoic acid is sourced from PubChem (CID 68693233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).