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

C22H20F3N3O6S2 — CID 58838073

IUPAC3-[5,6-dimethoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
SMILESCOc1cc2c(CCC(=O)O)cn(S(=O)(=O)c3ccc(-c4cc(C(F)(F)F)n(C)n4)s3)c2cc1OC
InChIInChI=1S/C22H20F3N3O6S2/c1-27-19(22(23,24)25)9-14(26-27)18-5-7-21(35-18)36(31,32)28-11-12(4-6-20(29)30)13-8-16(33-2)17(34-3)10-15(13)28/h5,7-11H,4,6H2,1-3H3,(H,29,30)
InChIKeyVZDNBUUVEUNVKU-UHFFFAOYSA-N
MW543.55 g/mol
LogP4.39
Rot. Bonds8

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

3-[5,6-dimethoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid (PubChem CID 58838073) has the molecular formula C22H20F3N3O6S2 and a molecular weight of 543.55 g/mol. Its IUPAC name is 3-[5,6-dimethoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5,6-dimethoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
PubChem CID58838073
Molecular FormulaC22H20F3N3O6S2
Molecular Weight543.55 g/mol
Exact Mass543.07
IUPAC Name3-[5,6-dimethoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
SMILESCOc1cc2c(CCC(=O)O)cn(S(=O)(=O)c3ccc(-c4cc(C(F)(F)F)n(C)n4)s3)c2cc1OC
InChIInChI=1S/C22H20F3N3O6S2/c1-27-19(22(23,24)25)9-14(26-27)18-5-7-21(35-18)36(31,32)28-11-12(4-6-20(29)30)13-8-16(33-2)17(34-3)10-15(13)28/h5,7-11H,4,6H2,1-3H3,(H,29,30)
InChIKeyVZDNBUUVEUNVKU-UHFFFAOYSA-N
XLogP4.39
TPSA112.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5,6-dimethoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[5,6-dimethoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid (CID 58838073) is 3-[5,6-dimethoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5,6-dimethoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[5,6-dimethoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid is COc1cc2c(CCC(=O)O)cn(S(=O)(=O)c3ccc(-c4cc(C(F)(F)F)n(C)n4)s3)c2cc1OC.
What is the InChIKey of 3-[5,6-dimethoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The InChIKey is VZDNBUUVEUNVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O6S2/c1-27-19(22(23,24)25)9-14(26-27)18-5-7-21(35-18)36(31,32)28-11-12(4-6-20(29)30)13-8-16(33-2)17(34-3)10-15(13)28/h5,7-11H,4,6H2,1-3H3,(H,29,30).
What are the key properties of 3-[5,6-dimethoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
3-[5,6-dimethoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid has a molecular weight of 543.55 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,6-dimethoxy-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 58838073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).