3-[5-thiophen-3-yl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylindol-3-yl]propanoic acid

C22H18F3NO4S2 — CID 143425038

IUPAC3-[5-thiophen-3-yl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylindol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)C2C=CC=CC2C(F)(F)F)c2ccc(-c3ccsc3)cc12
InChIInChI=1S/C22H18F3NO4S2/c23-22(24,25)18-3-1-2-4-20(18)32(29,30)26-12-15(6-8-21(27)28)17-11-14(5-7-19(17)26)16-9-10-31-13-16/h1-5,7,9-13,18,20H,6,8H2,(H,27,28)
InChIKeyLVFREJJGKBVXDA-UHFFFAOYSA-N
MW481.52 g/mol
LogP5.24
Rot. Bonds6

About 3-[5-thiophen-3-yl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylindol-3-yl]propanoic acid

3-[5-thiophen-3-yl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylindol-3-yl]propanoic acid (PubChem CID 143425038) has the molecular formula C22H18F3NO4S2 and a molecular weight of 481.52 g/mol. Its IUPAC name is 3-[5-thiophen-3-yl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-thiophen-3-yl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylindol-3-yl]propanoic acid
PubChem CID143425038
Molecular FormulaC22H18F3NO4S2
Molecular Weight481.52 g/mol
Exact Mass481.06
IUPAC Name3-[5-thiophen-3-yl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylindol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)C2C=CC=CC2C(F)(F)F)c2ccc(-c3ccsc3)cc12
InChIInChI=1S/C22H18F3NO4S2/c23-22(24,25)18-3-1-2-4-20(18)32(29,30)26-12-15(6-8-21(27)28)17-11-14(5-7-19(17)26)16-9-10-31-13-16/h1-5,7,9-13,18,20H,6,8H2,(H,27,28)
InChIKeyLVFREJJGKBVXDA-UHFFFAOYSA-N
XLogP5.24
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-thiophen-3-yl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[5-thiophen-3-yl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylindol-3-yl]propanoic acid (CID 143425038) is 3-[5-thiophen-3-yl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-thiophen-3-yl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-thiophen-3-yl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylindol-3-yl]propanoic acid is O=C(O)CCc1cn(S(=O)(=O)C2C=CC=CC2C(F)(F)F)c2ccc(-c3ccsc3)cc12.
What is the InChIKey of 3-[5-thiophen-3-yl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylindol-3-yl]propanoic acid?
The InChIKey is LVFREJJGKBVXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO4S2/c23-22(24,25)18-3-1-2-4-20(18)32(29,30)26-12-15(6-8-21(27)28)17-11-14(5-7-19(17)26)16-9-10-31-13-16/h1-5,7,9-13,18,20H,6,8H2,(H,27,28).
What are the key properties of 3-[5-thiophen-3-yl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylindol-3-yl]propanoic acid?
3-[5-thiophen-3-yl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylindol-3-yl]propanoic acid has a molecular weight of 481.52 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-thiophen-3-yl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 143425038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).