3-[1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoic acid

C24H18F3NO5S — CID 58056472

IUPAC3-[1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2cccc(-c3cccc(OC(F)(F)F)c3)c2)c2ccccc12
InChIInChI=1S/C24H18F3NO5S/c25-24(26,27)33-19-7-3-5-16(13-19)17-6-4-8-20(14-17)34(31,32)28-15-18(11-12-23(29)30)21-9-1-2-10-22(21)28/h1-10,13-15H,11-12H2,(H,29,30)
InChIKeyVGXNEVYOEYXNEW-UHFFFAOYSA-N
MW489.47 g/mol
LogP5.46
Rot. Bonds7

About 3-[1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoic acid

3-[1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoic acid (PubChem CID 58056472) has the molecular formula C24H18F3NO5S and a molecular weight of 489.47 g/mol. Its IUPAC name is 3-[1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoic acid
PubChem CID58056472
Molecular FormulaC24H18F3NO5S
Molecular Weight489.47 g/mol
Exact Mass489.09
IUPAC Name3-[1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2cccc(-c3cccc(OC(F)(F)F)c3)c2)c2ccccc12
InChIInChI=1S/C24H18F3NO5S/c25-24(26,27)33-19-7-3-5-16(13-19)17-6-4-8-20(14-17)34(31,32)28-15-18(11-12-23(29)30)21-9-1-2-10-22(21)28/h1-10,13-15H,11-12H2,(H,29,30)
InChIKeyVGXNEVYOEYXNEW-UHFFFAOYSA-N
XLogP5.46
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.47
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
CID 58837725
3-[1-[3-(2-fluoro-4-methoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid
CID 58056451
3-[1-(benzenesulfonyl)-5-fluoroindol-3-yl]propanoic acid
CID 18449979
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-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid
CID 18449977
3-[1-(benzenesulfonyl)-5-methylindol-3-yl]propanoic acid
CID 18449981
3-[1-(benzenesulfonyl)-5-chloroindol-3-yl]propanoic acid
CID 18449976
3-[5-chloro-1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid
CID 25066793
3-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]-5-phenylindol-3-yl]propanoic acid
CID 58837803
3-[5-propan-2-yloxy-1-[2-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid
CID 58838173
3-[5-methoxy-1-[4-(trifluoromethylsulfonyloxy)phenyl]sulfonylindol-3-yl]propanoic acid
CID 89376158

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoic acid (CID 58056472) is 3-[1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoic acid is O=C(O)CCc1cn(S(=O)(=O)c2cccc(-c3cccc(OC(F)(F)F)c3)c2)c2ccccc12.
What is the InChIKey of 3-[1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoic acid?
The InChIKey is VGXNEVYOEYXNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO5S/c25-24(26,27)33-19-7-3-5-16(13-19)17-6-4-8-20(14-17)34(31,32)28-15-18(11-12-23(29)30)21-9-1-2-10-22(21)28/h1-10,13-15H,11-12H2,(H,29,30).
What are the key properties of 3-[1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoic acid?
3-[1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoic acid has a molecular weight of 489.47 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 58056472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).