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

C33H33F2NO6S — CID 69401900

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

4-[1-(carboxymethyl)-7-[2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-2-methylsulfanylindol-3-yl]butanoic acid (PubChem CID 69401900) has the molecular formula C33H33F2NO6S and a molecular weight of 609.69 g/mol. Its IUPAC name is 4-[1-(carboxymethyl)-7-[2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-2-methylsulfanylindol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[1-(carboxymethyl)-7-[2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-2-methylsulfanylindol-3-yl]butanoic acid
• PubChem CID: 69401900
• Molecular Formula: C33H33F2NO6S
• Molecular Weight: 609.69 g/mol
• Exact Mass: 609.20
• IUPAC Name: 4-[1-(carboxymethyl)-7-[2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-2-methylsulfanylindol-3-yl]butanoic acid
• SMILES: CSc1c(CCCC(=O)O)c2cccc(C=Cc3ccc(OCCCCOc4cccc(F)c4F)cc3)c2n1CC(=O)O
• InChI: InChI=1S/C33H33F2NO6S/c1-43-33-26(9-5-12-29(37)38)25-8-4-7-23(32(25)36(33)21-30(39)40)16-13-22-14-17-24(18-15-22)41-19-2-3-20-42-28-11-6-10-27(34)31(28)35/h4,6-8,10-11,13-18H,2-3,5,9,12,19-21H2,1H3,(H,37,38)(H,39,40)
• InChIKey: YXTFGSCIVAZOBJ-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 97.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.69
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-2-methylsulfanylindol-3-yl]butanoic acid?

The IUPAC name of 4-[1-(carboxymethyl)-7-[2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-2-methylsulfanylindol-3-yl]butanoic acid (CID 69401900) is 4-[1-(carboxymethyl)-7-[2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-2-methylsulfanylindol-3-yl]butanoic acid.

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

The canonical SMILES for 4-[1-(carboxymethyl)-7-[2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-2-methylsulfanylindol-3-yl]butanoic acid is CSc1c(CCCC(=O)O)c2cccc(C=Cc3ccc(OCCCCOc4cccc(F)c4F)cc3)c2n1CC(=O)O.

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

The InChIKey is YXTFGSCIVAZOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2NO6S/c1-43-33-26(9-5-12-29(37)38)25-8-4-7-23(32(25)36(33)21-30(39)40)16-13-22-14-17-24(18-15-22)41-19-2-3-20-42-28-11-6-10-27(34)31(28)35/h4,6-8,10-11,13-18H,2-3,5,9,12,19-21H2,1H3,(H,37,38)(H,39,40).

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

4-[1-(carboxymethyl)-7-[2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-2-methylsulfanylindol-3-yl]butanoic acid has a molecular weight of 609.69 g/mol, XLogP of 7.54, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(carboxymethyl)-7-[2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-2-methylsulfanylindol-3-yl]butanoic acid is sourced from PubChem (CID 69401900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).