4-[7-[2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]butanoic acid

C33H34F2N2O7S — CID 68692463

About 4-[7-[2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]butanoic acid

4-[7-[2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]butanoic acid (PubChem CID 68692463) has the molecular formula C33H34F2N2O7S and a molecular weight of 640.71 g/mol. Its IUPAC name is 4-[7-[2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[7-[2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]butanoic acid
• PubChem CID: 68692463
• Molecular Formula: C33H34F2N2O7S
• Molecular Weight: 640.71 g/mol
• Exact Mass: 640.21
• IUPAC Name: 4-[7-[2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]butanoic acid
• SMILES: CS(=O)(=O)NC(=O)Cn1cc(CCCC(=O)O)c2cccc(C=Cc3ccc(OCCCCOc4cccc(F)c4F)cc3)c21
• InChI: InChI=1S/C33H34F2N2O7S/c1-45(41,42)36-30(38)22-37-21-25(8-5-12-31(39)40)27-9-4-7-24(33(27)37)16-13-23-14-17-26(18-15-23)43-19-2-3-20-44-29-11-6-10-28(34)32(29)35/h4,6-7,9-11,13-18,21H,2-3,5,8,12,19-20,22H2,1H3,(H,36,38)(H,39,40)
• InChIKey: JIZJEWOFIYGLLS-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 123.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.71
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[7-[2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]butanoic acid?

The IUPAC name of 4-[7-[2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]butanoic acid (CID 68692463) is 4-[7-[2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]butanoic acid.

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

The canonical SMILES for 4-[7-[2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]butanoic acid is CS(=O)(=O)NC(=O)Cn1cc(CCCC(=O)O)c2cccc(C=Cc3ccc(OCCCCOc4cccc(F)c4F)cc3)c21.

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

The InChIKey is JIZJEWOFIYGLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N2O7S/c1-45(41,42)36-30(38)22-37-21-25(8-5-12-31(39)40)27-9-4-7-24(33(27)37)16-13-23-14-17-26(18-15-23)43-19-2-3-20-44-29-11-6-10-28(34)32(29)35/h4,6-7,9-11,13-18,21H,2-3,5,8,12,19-20,22H2,1H3,(H,36,38)(H,39,40).

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

4-[7-[2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]butanoic acid has a molecular weight of 640.71 g/mol, XLogP of 5.81, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-1-[2-(methanesulfonamido)-2-oxoethyl]indol-3-yl]butanoic acid is sourced from PubChem (CID 68692463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).