3-[5-chloro-1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid

C30H23ClFNO5S — CID 25066793

About 3-[5-chloro-1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid

3-[5-chloro-1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid (PubChem CID 25066793) has the molecular formula C30H23ClFNO5S and a molecular weight of 564.03 g/mol. Its IUPAC name is 3-[5-chloro-1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-chloro-1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid
• PubChem CID: 25066793
• Molecular Formula: C30H23ClFNO5S
• Molecular Weight: 564.03 g/mol
• Exact Mass: 563.10
• IUPAC Name: 3-[5-chloro-1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid
• SMILES: O=C(O)CCc1cn(S(=O)(=O)c2cccc(-c3ccc(OCc4ccccc4)cc3F)c2)c2ccc(Cl)cc12
• InChI: InChI=1S/C30H23ClFNO5S/c31-23-10-13-29-27(16-23)22(9-14-30(34)35)18-33(29)39(36,37)25-8-4-7-21(15-25)26-12-11-24(17-28(26)32)38-19-20-5-2-1-3-6-20/h1-8,10-13,15-18H,9,14,19H2,(H,34,35)
• InChIKey: GGRKWJYYIKPLRG-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 85.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.03
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid?

The IUPAC name of 3-[5-chloro-1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid (CID 25066793) is 3-[5-chloro-1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid.

What is the SMILES notation for 3-[5-chloro-1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid?

The canonical SMILES for 3-[5-chloro-1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid is O=C(O)CCc1cn(S(=O)(=O)c2cccc(-c3ccc(OCc4ccccc4)cc3F)c2)c2ccc(Cl)cc12.

What is the InChIKey of 3-[5-chloro-1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid?

The InChIKey is GGRKWJYYIKPLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClFNO5S/c31-23-10-13-29-27(16-23)22(9-14-30(34)35)18-33(29)39(36,37)25-8-4-7-21(15-25)26-12-11-24(17-28(26)32)38-19-20-5-2-1-3-6-20/h1-8,10-13,15-18H,9,14,19H2,(H,34,35).

What are the key properties of 3-[5-chloro-1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid?

3-[5-chloro-1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid has a molecular weight of 564.03 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 25066793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).