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

C21H18F3N3O5S2 — CID 58837826

IUPAC3-[5-methoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1
InChIInChI=1S/C21H18F3N3O5S2/c1-26-18(21(22,23)24)10-15(25-26)17-6-8-20(33-17)34(30,31)27-11-12(3-7-19(28)29)14-9-13(32-2)4-5-16(14)27/h4-6,8-11H,3,7H2,1-2H3,(H,28,29)
InChIKeyWVRVZLDUVSYBGF-UHFFFAOYSA-N
MW513.52 g/mol
LogP4.38
Rot. Bonds7

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

3-[5-methoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid (PubChem CID 58837826) has the molecular formula C21H18F3N3O5S2 and a molecular weight of 513.52 g/mol. Its IUPAC name is 3-[5-methoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-methoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
PubChem CID58837826
Molecular FormulaC21H18F3N3O5S2
Molecular Weight513.52 g/mol
Exact Mass513.06
IUPAC Name3-[5-methoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1
InChIInChI=1S/C21H18F3N3O5S2/c1-26-18(21(22,23)24)10-15(25-26)17-6-8-20(33-17)34(30,31)27-11-12(3-7-19(28)29)14-9-13(32-2)4-5-16(14)27/h4-6,8-11H,3,7H2,1-2H3,(H,28,29)
InChIKeyWVRVZLDUVSYBGF-UHFFFAOYSA-N
XLogP4.38
TPSA103.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[5-methoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid (CID 58837826) is 3-[5-methoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-methoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-methoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid is COc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1.
What is the InChIKey of 3-[5-methoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The InChIKey is WVRVZLDUVSYBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O5S2/c1-26-18(21(22,23)24)10-15(25-26)17-6-8-20(33-17)34(30,31)27-11-12(3-7-19(28)29)14-9-13(32-2)4-5-16(14)27/h4-6,8-11H,3,7H2,1-2H3,(H,28,29).
What are the key properties of 3-[5-methoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
3-[5-methoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid has a molecular weight of 513.52 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 58837826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).