4-[3-[[1-(4-chlorophenyl)-2-hydroxy-2-[6-(pentafluoro-λ6-sulfanyl)-2,3-dihydroindol-1-yl]ethenyl]amino]-5-methoxyphenoxy]butanoic acid

C27H26ClF5N2O5S — CID 158904984

About 4-[3-[[1-(4-chlorophenyl)-2-hydroxy-2-[6-(pentafluoro-λ6-sulfanyl)-2,3-dihydroindol-1-yl]ethenyl]amino]-5-methoxyphenoxy]butanoic acid

4-[3-[[1-(4-chlorophenyl)-2-hydroxy-2-[6-(pentafluoro-λ6-sulfanyl)-2,3-dihydroindol-1-yl]ethenyl]amino]-5-methoxyphenoxy]butanoic acid (PubChem CID 158904984) has the molecular formula C27H26ClF5N2O5S and a molecular weight of 621.02 g/mol. Its IUPAC name is 4-[3-[[1-(4-chlorophenyl)-2-hydroxy-2-[6-(pentafluoro-λ6-sulfanyl)-2,3-dihydroindol-1-yl]ethenyl]amino]-5-methoxyphenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[[1-(4-chlorophenyl)-2-hydroxy-2-[6-(pentafluoro-λ6-sulfanyl)-2,3-dihydroindol-1-yl]ethenyl]amino]-5-methoxyphenoxy]butanoic acid
• PubChem CID: 158904984
• Molecular Formula: C27H26ClF5N2O5S
• Molecular Weight: 621.02 g/mol
• Exact Mass: 620.12
• IUPAC Name: 4-[3-[[1-(4-chlorophenyl)-2-hydroxy-2-[6-(pentafluoro-λ6-sulfanyl)-2,3-dihydroindol-1-yl]ethenyl]amino]-5-methoxyphenoxy]butanoic acid
• SMILES: COc1cc(NC(=C(O)N2CCc3ccc(S(F)(F)(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCCCC(=O)O)c1
• InChI: InChI=1S/C27H26ClF5N2O5S/c1-39-21-13-20(14-22(15-21)40-12-2-3-25(36)37)34-26(18-4-7-19(28)8-5-18)27(38)35-11-10-17-6-9-23(16-24(17)35)41(29,30,31,32)33/h4-9,13-16,34,38H,2-3,10-12H2,1H3,(H,36,37)
• InChIKey: NNHWJVYRONDCHP-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 91.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.02
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-(4-chlorophenyl)-2-hydroxy-2-[6-(pentafluoro-λ6-sulfanyl)-2,3-dihydroindol-1-yl]ethenyl]amino]-5-methoxyphenoxy]butanoic acid?

The IUPAC name of 4-[3-[[1-(4-chlorophenyl)-2-hydroxy-2-[6-(pentafluoro-λ6-sulfanyl)-2,3-dihydroindol-1-yl]ethenyl]amino]-5-methoxyphenoxy]butanoic acid (CID 158904984) is 4-[3-[[1-(4-chlorophenyl)-2-hydroxy-2-[6-(pentafluoro-λ6-sulfanyl)-2,3-dihydroindol-1-yl]ethenyl]amino]-5-methoxyphenoxy]butanoic acid.

What is the SMILES notation for 4-[3-[[1-(4-chlorophenyl)-2-hydroxy-2-[6-(pentafluoro-λ6-sulfanyl)-2,3-dihydroindol-1-yl]ethenyl]amino]-5-methoxyphenoxy]butanoic acid?

The canonical SMILES for 4-[3-[[1-(4-chlorophenyl)-2-hydroxy-2-[6-(pentafluoro-λ6-sulfanyl)-2,3-dihydroindol-1-yl]ethenyl]amino]-5-methoxyphenoxy]butanoic acid is COc1cc(NC(=C(O)N2CCc3ccc(S(F)(F)(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCCCC(=O)O)c1.

What is the InChIKey of 4-[3-[[1-(4-chlorophenyl)-2-hydroxy-2-[6-(pentafluoro-λ6-sulfanyl)-2,3-dihydroindol-1-yl]ethenyl]amino]-5-methoxyphenoxy]butanoic acid?

The InChIKey is NNHWJVYRONDCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF5N2O5S/c1-39-21-13-20(14-22(15-21)40-12-2-3-25(36)37)34-26(18-4-7-19(28)8-5-18)27(38)35-11-10-17-6-9-23(16-24(17)35)41(29,30,31,32)33/h4-9,13-16,34,38H,2-3,10-12H2,1H3,(H,36,37).

What are the key properties of 4-[3-[[1-(4-chlorophenyl)-2-hydroxy-2-[6-(pentafluoro-λ6-sulfanyl)-2,3-dihydroindol-1-yl]ethenyl]amino]-5-methoxyphenoxy]butanoic acid?

4-[3-[[1-(4-chlorophenyl)-2-hydroxy-2-[6-(pentafluoro-λ6-sulfanyl)-2,3-dihydroindol-1-yl]ethenyl]amino]-5-methoxyphenoxy]butanoic acid has a molecular weight of 621.02 g/mol, XLogP of 8.61, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[1-(4-chlorophenyl)-2-hydroxy-2-[6-(pentafluoro-λ6-sulfanyl)-2,3-dihydroindol-1-yl]ethenyl]amino]-5-methoxyphenoxy]butanoic acid is sourced from PubChem (CID 158904984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).