3-[6-ethoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid

C22H20F3N3O5S2 — CID 58837939

IUPAC3-[6-ethoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
SMILESCCOc1ccc2c(CCC(=O)O)cn(S(=O)(=O)c3ccc(-c4cc(C(F)(F)F)n(C)n4)s3)c2c1
InChIInChI=1S/C22H20F3N3O5S2/c1-3-33-14-5-6-15-13(4-8-20(29)30)12-28(17(15)10-14)35(31,32)21-9-7-18(34-21)16-11-19(22(23,24)25)27(2)26-16/h5-7,9-12H,3-4,8H2,1-2H3,(H,29,30)
InChIKeyMQUARLVGRPZWNW-UHFFFAOYSA-N
MW527.55 g/mol
LogP4.78
Rot. Bonds8

About 3-[6-ethoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid

3-[6-ethoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid (PubChem CID 58837939) has the molecular formula C22H20F3N3O5S2 and a molecular weight of 527.55 g/mol. Its IUPAC name is 3-[6-ethoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-ethoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
PubChem CID58837939
Molecular FormulaC22H20F3N3O5S2
Molecular Weight527.55 g/mol
Exact Mass527.08
IUPAC Name3-[6-ethoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
SMILESCCOc1ccc2c(CCC(=O)O)cn(S(=O)(=O)c3ccc(-c4cc(C(F)(F)F)n(C)n4)s3)c2c1
InChIInChI=1S/C22H20F3N3O5S2/c1-3-33-14-5-6-15-13(4-8-20(29)30)12-28(17(15)10-14)35(31,32)21-9-7-18(34-21)16-11-19(22(23,24)25)27(2)26-16/h5-7,9-12H,3-4,8H2,1-2H3,(H,29,30)
InChIKeyMQUARLVGRPZWNW-UHFFFAOYSA-N
XLogP4.78
TPSA103.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-ethoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[6-ethoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid (CID 58837939) is 3-[6-ethoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[6-ethoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[6-ethoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid is CCOc1ccc2c(CCC(=O)O)cn(S(=O)(=O)c3ccc(-c4cc(C(F)(F)F)n(C)n4)s3)c2c1.
What is the InChIKey of 3-[6-ethoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The InChIKey is MQUARLVGRPZWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O5S2/c1-3-33-14-5-6-15-13(4-8-20(29)30)12-28(17(15)10-14)35(31,32)21-9-7-18(34-21)16-11-19(22(23,24)25)27(2)26-16/h5-7,9-12H,3-4,8H2,1-2H3,(H,29,30).
What are the key properties of 3-[6-ethoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
3-[6-ethoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid has a molecular weight of 527.55 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-ethoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 58837939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).