3-[1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid

C22H16F3NO5S2 — CID 58837725

IUPAC3-[1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2ccc(-c3cccc(OC(F)(F)F)c3)s2)c2ccccc12
InChIInChI=1S/C22H16F3NO5S2/c23-22(24,25)31-16-5-3-4-14(12-16)19-9-11-21(32-19)33(29,30)26-13-15(8-10-20(27)28)17-6-1-2-7-18(17)26/h1-7,9,11-13H,8,10H2,(H,27,28)
InChIKeyIZOATMXYAURNTR-UHFFFAOYSA-N
MW495.50 g/mol
LogP5.52
Rot. Bonds7

About 3-[1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid

3-[1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid (PubChem CID 58837725) has the molecular formula C22H16F3NO5S2 and a molecular weight of 495.50 g/mol. Its IUPAC name is 3-[1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
PubChem CID58837725
Molecular FormulaC22H16F3NO5S2
Molecular Weight495.50 g/mol
Exact Mass495.04
IUPAC Name3-[1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2ccc(-c3cccc(OC(F)(F)F)c3)s2)c2ccccc12
InChIInChI=1S/C22H16F3NO5S2/c23-22(24,25)31-16-5-3-4-14(12-16)19-9-11-21(32-19)33(29,30)26-13-15(8-10-20(27)28)17-6-1-2-7-18(17)26/h1-7,9,11-13H,8,10H2,(H,27,28)
InChIKeyIZOATMXYAURNTR-UHFFFAOYSA-N
XLogP5.52
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoic acid
CID 58056472
3-[1-[5-(3,4-difluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
CID 71213105
3-[1-[5-(3,4-dichlorophenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid
CID 58838026
3-[5-chloro-1-[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
CID 58838249
3-[5-propan-2-yloxy-1-[2-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid
CID 58838173
3-[5-ethoxy-1-(5-pyrimidin-5-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid
CID 58838128
3-[5-chloro-1-[5-(1H-pyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
CID 58838214
3-[1-[3-(2-fluoro-4-methoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid
CID 58056451
3-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid
CID 58838002
3-[5-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid
CID 58837911
3-[1-(5-chlorothiophen-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid
CID 58837662
N-tert-butyl-5-[3-(trifluoromethoxy)phenyl]thiophene-2-sulfonamide
CID 166174690

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid (CID 58837725) is 3-[1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid is O=C(O)CCc1cn(S(=O)(=O)c2ccc(-c3cccc(OC(F)(F)F)c3)s2)c2ccccc12.
What is the InChIKey of 3-[1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The InChIKey is IZOATMXYAURNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO5S2/c23-22(24,25)31-16-5-3-4-14(12-16)19-9-11-21(32-19)33(29,30)26-13-15(8-10-20(27)28)17-6-1-2-7-18(17)26/h1-7,9,11-13H,8,10H2,(H,27,28).
What are the key properties of 3-[1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
3-[1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid has a molecular weight of 495.50 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 58837725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).