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

C24H16ClF4NO4S — CID 58056480

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

3-[5-chloro-1-[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfonylindol-3-yl]propanoic acid (PubChem CID 58056480) has the molecular formula C24H16ClF4NO4S and a molecular weight of 525.91 g/mol. Its IUPAC name is 3-[5-chloro-1-[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfonylindol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-chloro-1-[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfonylindol-3-yl]propanoic acid
• PubChem CID: 58056480
• Molecular Formula: C24H16ClF4NO4S
• Molecular Weight: 525.91 g/mol
• Exact Mass: 525.04
• IUPAC Name: 3-[5-chloro-1-[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfonylindol-3-yl]propanoic acid
• SMILES: O=C(O)CCc1cn(S(=O)(=O)c2cccc(-c3ccc(C(F)(F)F)cc3F)c2)c2ccc(Cl)cc12
• InChI: InChI=1S/C24H16ClF4NO4S/c25-17-6-8-22-20(12-17)15(4-9-23(31)32)13-30(22)35(33,34)18-3-1-2-14(10-18)19-7-5-16(11-21(19)26)24(27,28)29/h1-3,5-8,10-13H,4,9H2,(H,31,32)
• InChIKey: SSJOOICFZOVABE-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 76.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.91
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[5-chloro-1-[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfonylindol-3-yl]propanoic acid (CID 58056480) is 3-[5-chloro-1-[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfonylindol-3-yl]propanoic acid.

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

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

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

The InChIKey is SSJOOICFZOVABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF4NO4S/c25-17-6-8-22-20(12-17)15(4-9-23(31)32)13-30(22)35(33,34)18-3-1-2-14(10-18)19-7-5-16(11-21(19)26)24(27,28)29/h1-3,5-8,10-13H,4,9H2,(H,31,32).

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

3-[5-chloro-1-[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfonylindol-3-yl]propanoic acid has a molecular weight of 525.91 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-1-[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 58056480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).