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

C22H16F3NO5S2 — CID 15984021

IUPAC3-[1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-5-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(ccn2S(=O)(=O)c2ccc(-c3cccc(OC(F)(F)F)c3)s2)c1
InChIInChI=1S/C22H16F3NO5S2/c23-22(24,25)31-17-3-1-2-16(13-17)19-7-9-21(32-19)33(29,30)26-11-10-15-12-14(4-6-18(15)26)5-8-20(27)28/h1-4,6-7,9-13H,5,8H2,(H,27,28)
InChIKeySQSJSSVUPDGMBO-UHFFFAOYSA-N
MW495.50 g/mol
LogP5.52
Rot. Bonds7

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

3-[1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-5-yl]propanoic acid (PubChem CID 15984021) 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-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-5-yl]propanoic acid
PubChem CID15984021
Molecular FormulaC22H16F3NO5S2
Molecular Weight495.50 g/mol
Exact Mass495.04
IUPAC Name3-[1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-5-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(ccn2S(=O)(=O)c2ccc(-c3cccc(OC(F)(F)F)c3)s2)c1
InChIInChI=1S/C22H16F3NO5S2/c23-22(24,25)31-17-3-1-2-16(13-17)19-7-9-21(32-19)33(29,30)26-11-10-15-12-14(4-6-18(15)26)5-8-20(27)28/h1-4,6-7,9-13H,5,8H2,(H,27,28)
InChIKeySQSJSSVUPDGMBO-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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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-5-yl]propanoic acid?
The IUPAC name of 3-[1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-5-yl]propanoic acid (CID 15984021) is 3-[1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-5-yl]propanoic acid?
The canonical SMILES for 3-[1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-5-yl]propanoic acid is O=C(O)CCc1ccc2c(ccn2S(=O)(=O)c2ccc(-c3cccc(OC(F)(F)F)c3)s2)c1.
What is the InChIKey of 3-[1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-5-yl]propanoic acid?
The InChIKey is SQSJSSVUPDGMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO5S2/c23-22(24,25)31-17-3-1-2-16(13-17)19-7-9-21(32-19)33(29,30)26-11-10-15-12-14(4-6-18(15)26)5-8-20(27)28/h1-4,6-7,9-13H,5,8H2,(H,27,28).
What are the key properties of 3-[1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-5-yl]propanoic acid?
3-[1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-5-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-5-yl]propanoic acid is sourced from PubChem (CID 15984021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).