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

C30H27F2N3O6S — CID 167505644

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

3-[3-[1-[2-[5-[(4-ethylsulfonyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-hydroxyethyl]phenyl]propanoic acid (PubChem CID 167505644) has the molecular formula C30H27F2N3O6S and a molecular weight of 595.62 g/mol. Its IUPAC name is 3-[3-[1-[2-[5-[(4-ethylsulfonyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-hydroxyethyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[1-[2-[5-[(4-ethylsulfonyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-hydroxyethyl]phenyl]propanoic acid
• PubChem CID: 167505644
• Molecular Formula: C30H27F2N3O6S
• Molecular Weight: 595.62 g/mol
• Exact Mass: 595.16
• IUPAC Name: 3-[3-[1-[2-[5-[(4-ethylsulfonyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-hydroxyethyl]phenyl]propanoic acid
• SMILES: CCS(=O)(=O)c1c(Oc2ccc(F)c(-c3ncc(C(C)(O)c4cccc(CCC(=O)O)c4)[nH]3)c2)c(F)cc2[nH]ccc12
• InChI: InChI=1S/C30H27F2N3O6S/c1-3-42(39,40)28-20-11-12-33-24(20)15-23(32)27(28)41-19-8-9-22(31)21(14-19)29-34-16-25(35-29)30(2,38)18-6-4-5-17(13-18)7-10-26(36)37/h4-6,8-9,11-16,33,38H,3,7,10H2,1-2H3,(H,34,35)(H,36,37)
• InChIKey: FUTGPPYVVITEFP-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 145.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[3-[1-[2-[5-[(4-ethylsulfonyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-hydroxyethyl]phenyl]propanoic acid (CID 167505644) is 3-[3-[1-[2-[5-[(4-ethylsulfonyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-hydroxyethyl]phenyl]propanoic acid.

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

The canonical SMILES for 3-[3-[1-[2-[5-[(4-ethylsulfonyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-hydroxyethyl]phenyl]propanoic acid is CCS(=O)(=O)c1c(Oc2ccc(F)c(-c3ncc(C(C)(O)c4cccc(CCC(=O)O)c4)[nH]3)c2)c(F)cc2[nH]ccc12.

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

The InChIKey is FUTGPPYVVITEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N3O6S/c1-3-42(39,40)28-20-11-12-33-24(20)15-23(32)27(28)41-19-8-9-22(31)21(14-19)29-34-16-25(35-29)30(2,38)18-6-4-5-17(13-18)7-10-26(36)37/h4-6,8-9,11-16,33,38H,3,7,10H2,1-2H3,(H,34,35)(H,36,37).

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

3-[3-[1-[2-[5-[(4-ethylsulfonyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-hydroxyethyl]phenyl]propanoic acid has a molecular weight of 595.62 g/mol, XLogP of 5.70, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-[2-[5-[(4-ethylsulfonyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-hydroxyethyl]phenyl]propanoic acid is sourced from PubChem (CID 167505644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).