3-[2-fluoro-3-[[2-[2-fluoro-5-[[6-fluoro-4-(2-methylsulfonylethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid

C30H26F3N3O5S — CID 167504922

About 3-[2-fluoro-3-[[2-[2-fluoro-5-[[6-fluoro-4-(2-methylsulfonylethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid

3-[2-fluoro-3-[[2-[2-fluoro-5-[[6-fluoro-4-(2-methylsulfonylethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid (PubChem CID 167504922) has the molecular formula C30H26F3N3O5S and a molecular weight of 597.62 g/mol. Its IUPAC name is 3-[2-fluoro-3-[[2-[2-fluoro-5-[[6-fluoro-4-(2-methylsulfonylethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-fluoro-3-[[2-[2-fluoro-5-[[6-fluoro-4-(2-methylsulfonylethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid
• PubChem CID: 167504922
• Molecular Formula: C30H26F3N3O5S
• Molecular Weight: 597.62 g/mol
• Exact Mass: 597.15
• IUPAC Name: 3-[2-fluoro-3-[[2-[2-fluoro-5-[[6-fluoro-4-(2-methylsulfonylethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid
• SMILES: CS(=O)(=O)CCc1c(Oc2ccc(F)c(-c3ncc(Cc4cccc(CCC(=O)O)c4F)[nH]3)c2)c(F)cc2[nH]ccc12
• InChI: InChI=1S/C30H26F3N3O5S/c1-42(39,40)12-10-22-21-9-11-34-26(21)15-25(32)29(22)41-20-6-7-24(31)23(14-20)30-35-16-19(36-30)13-18-4-2-3-17(28(18)33)5-8-27(37)38/h2-4,6-7,9,11,14-16,34H,5,8,10,12-13H2,1H3,(H,35,36)(H,37,38)
• InChIKey: KGHDIOISGLRPKY-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 125.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.62
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-3-[[2-[2-fluoro-5-[[6-fluoro-4-(2-methylsulfonylethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid?

The IUPAC name of 3-[2-fluoro-3-[[2-[2-fluoro-5-[[6-fluoro-4-(2-methylsulfonylethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid (CID 167504922) is 3-[2-fluoro-3-[[2-[2-fluoro-5-[[6-fluoro-4-(2-methylsulfonylethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-fluoro-3-[[2-[2-fluoro-5-[[6-fluoro-4-(2-methylsulfonylethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid?

The canonical SMILES for 3-[2-fluoro-3-[[2-[2-fluoro-5-[[6-fluoro-4-(2-methylsulfonylethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid is CS(=O)(=O)CCc1c(Oc2ccc(F)c(-c3ncc(Cc4cccc(CCC(=O)O)c4F)[nH]3)c2)c(F)cc2[nH]ccc12.

What is the InChIKey of 3-[2-fluoro-3-[[2-[2-fluoro-5-[[6-fluoro-4-(2-methylsulfonylethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid?

The InChIKey is KGHDIOISGLRPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N3O5S/c1-42(39,40)12-10-22-21-9-11-34-26(21)15-25(32)29(22)41-20-6-7-24(31)23(14-20)30-35-16-19(36-30)13-18-4-2-3-17(28(18)33)5-8-27(37)38/h2-4,6-7,9,11,14-16,34H,5,8,10,12-13H2,1H3,(H,35,36)(H,37,38).

What are the key properties of 3-[2-fluoro-3-[[2-[2-fluoro-5-[[6-fluoro-4-(2-methylsulfonylethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid?

3-[2-fluoro-3-[[2-[2-fluoro-5-[[6-fluoro-4-(2-methylsulfonylethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid has a molecular weight of 597.62 g/mol, XLogP of 5.96, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-fluoro-3-[[2-[2-fluoro-5-[[6-fluoro-4-(2-methylsulfonylethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 167504922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).