3-[1-[3-(2-fluoro-4-methoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid

C24H20FNO5S — CID 58056451

IUPAC3-[1-[3-(2-fluoro-4-methoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid
SMILESCOc1ccc(-c2cccc(S(=O)(=O)n3cc(CCC(=O)O)c4ccccc43)c2)c(F)c1
InChIInChI=1S/C24H20FNO5S/c1-31-18-10-11-20(22(25)14-18)16-5-4-6-19(13-16)32(29,30)26-15-17(9-12-24(27)28)21-7-2-3-8-23(21)26/h2-8,10-11,13-15H,9,12H2,1H3,(H,27,28)
InChIKeyFCOYAXFJDQBZMT-UHFFFAOYSA-N
MW453.49 g/mol
LogP4.71
Rot. Bonds7

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

3-[1-[3-(2-fluoro-4-methoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid (PubChem CID 58056451) has the molecular formula C24H20FNO5S and a molecular weight of 453.49 g/mol. Its IUPAC name is 3-[1-[3-(2-fluoro-4-methoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-(2-fluoro-4-methoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid
PubChem CID58056451
Molecular FormulaC24H20FNO5S
Molecular Weight453.49 g/mol
Exact Mass453.10
IUPAC Name3-[1-[3-(2-fluoro-4-methoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid
SMILESCOc1ccc(-c2cccc(S(=O)(=O)n3cc(CCC(=O)O)c4ccccc43)c2)c(F)c1
InChIInChI=1S/C24H20FNO5S/c1-31-18-10-11-20(22(25)14-18)16-5-4-6-19(13-16)32(29,30)26-15-17(9-12-24(27)28)21-7-2-3-8-23(21)26/h2-8,10-11,13-15H,9,12H2,1H3,(H,27,28)
InChIKeyFCOYAXFJDQBZMT-UHFFFAOYSA-N
XLogP4.71
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-chloro-1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid
CID 25066793
3-[1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoic acid
CID 58056472
3-[5-chloro-1-[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfonylindol-3-yl]propanoic acid
CID 58056480
3-[5-chloro-1-[3-(2-chloro-3-fluorophenyl)phenyl]sulfonylindol-3-yl]propanoic acid
CID 58056572
3-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonyl-5-fluoroindol-3-yl]propanoic acid
CID 58056517
3-[1-(3,4-dimethylphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 142993192
3-[5-methoxy-1-[4-(trifluoromethylsulfonyloxy)phenyl]sulfonylindol-3-yl]propanoic acid
CID 89376158
3-[5-chloro-1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid
CID 25066994
3-[1-[[5-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonyl]-5-methoxyindol-3-yl]propanoic acid
CID 58056561
3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 71213005
3-[1-(benzenesulfonyl)-5-fluoroindol-3-yl]propanoic acid
CID 18449979
3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid
CID 18449977

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(2-fluoro-4-methoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[3-(2-fluoro-4-methoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid (CID 58056451) is 3-[1-[3-(2-fluoro-4-methoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[3-(2-fluoro-4-methoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[3-(2-fluoro-4-methoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid is COc1ccc(-c2cccc(S(=O)(=O)n3cc(CCC(=O)O)c4ccccc43)c2)c(F)c1.
What is the InChIKey of 3-[1-[3-(2-fluoro-4-methoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid?
The InChIKey is FCOYAXFJDQBZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO5S/c1-31-18-10-11-20(22(25)14-18)16-5-4-6-19(13-16)32(29,30)26-15-17(9-12-24(27)28)21-7-2-3-8-23(21)26/h2-8,10-11,13-15H,9,12H2,1H3,(H,27,28).
What are the key properties of 3-[1-[3-(2-fluoro-4-methoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid?
3-[1-[3-(2-fluoro-4-methoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid has a molecular weight of 453.49 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(2-fluoro-4-methoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 58056451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).