3-[5-chloro-1-(2-fluoro-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid

C23H17ClFNO4S — CID 141220176

IUPAC3-[5-chloro-1-(2-fluoro-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2c(F)cccc2-c2ccccc2)c2ccc(Cl)cc12
InChIInChI=1S/C23H17ClFNO4S/c24-17-10-11-21-19(13-17)16(9-12-22(27)28)14-26(21)31(29,30)23-18(7-4-8-20(23)25)15-5-2-1-3-6-15/h1-8,10-11,13-14H,9,12H2,(H,27,28)
InChIKeyJFODZBBMCDQPJL-UHFFFAOYSA-N
MW457.91 g/mol
LogP5.36
Rot. Bonds6

About 3-[5-chloro-1-(2-fluoro-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid

3-[5-chloro-1-(2-fluoro-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid (PubChem CID 141220176) has the molecular formula C23H17ClFNO4S and a molecular weight of 457.91 g/mol. Its IUPAC name is 3-[5-chloro-1-(2-fluoro-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-1-(2-fluoro-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid
PubChem CID141220176
Molecular FormulaC23H17ClFNO4S
Molecular Weight457.91 g/mol
Exact Mass457.06
IUPAC Name3-[5-chloro-1-(2-fluoro-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2c(F)cccc2-c2ccccc2)c2ccc(Cl)cc12
InChIInChI=1S/C23H17ClFNO4S/c24-17-10-11-21-19(13-17)16(9-12-22(27)28)14-26(21)31(29,30)23-18(7-4-8-20(23)25)15-5-2-1-3-6-15/h1-8,10-11,13-14H,9,12H2,(H,27,28)
InChIKeyJFODZBBMCDQPJL-UHFFFAOYSA-N
XLogP5.36
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.91
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-(2-fluoro-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-1-(2-fluoro-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid (CID 141220176) is 3-[5-chloro-1-(2-fluoro-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-1-(2-fluoro-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-1-(2-fluoro-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid is O=C(O)CCc1cn(S(=O)(=O)c2c(F)cccc2-c2ccccc2)c2ccc(Cl)cc12.
What is the InChIKey of 3-[5-chloro-1-(2-fluoro-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid?
The InChIKey is JFODZBBMCDQPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFNO4S/c24-17-10-11-21-19(13-17)16(9-12-22(27)28)14-26(21)31(29,30)23-18(7-4-8-20(23)25)15-5-2-1-3-6-15/h1-8,10-11,13-14H,9,12H2,(H,27,28).
What are the key properties of 3-[5-chloro-1-(2-fluoro-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid?
3-[5-chloro-1-(2-fluoro-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid has a molecular weight of 457.91 g/mol, XLogP of 5.36, 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-(2-fluoro-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 141220176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).