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

C23H22F3N3O5S2 — CID 58837830

IUPACethyl 3-[5-methoxy-1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoate
SMILESCCOC(=O)CCc1cn(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)nn3C)s2)c2ccc(OC)cc12
InChIInChI=1S/C23H22F3N3O5S2/c1-4-34-21(30)9-5-14-13-29(17-7-6-15(33-3)11-16(14)17)36(31,32)22-10-8-19(35-22)18-12-20(23(24,25)26)27-28(18)2/h6-8,10-13H,4-5,9H2,1-3H3
InChIKeyJNDFRYDFBNQUEK-UHFFFAOYSA-N
MW541.57 g/mol
LogP4.86
Rot. Bonds8

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

ethyl 3-[5-methoxy-1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoate (PubChem CID 58837830) has the molecular formula C23H22F3N3O5S2 and a molecular weight of 541.57 g/mol. Its IUPAC name is ethyl 3-[5-methoxy-1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-methoxy-1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoate
PubChem CID58837830
Molecular FormulaC23H22F3N3O5S2
Molecular Weight541.57 g/mol
Exact Mass541.10
IUPAC Nameethyl 3-[5-methoxy-1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoate
SMILESCCOC(=O)CCc1cn(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)nn3C)s2)c2ccc(OC)cc12
InChIInChI=1S/C23H22F3N3O5S2/c1-4-34-21(30)9-5-14-13-29(17-7-6-15(33-3)11-16(14)17)36(31,32)22-10-8-19(35-22)18-12-20(23(24,25)26)27-28(18)2/h6-8,10-13H,4-5,9H2,1-3H3
InChIKeyJNDFRYDFBNQUEK-UHFFFAOYSA-N
XLogP4.86
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.57
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-methoxy-1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoate?
The IUPAC name of ethyl 3-[5-methoxy-1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoate (CID 58837830) is ethyl 3-[5-methoxy-1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-methoxy-1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[5-methoxy-1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoate is CCOC(=O)CCc1cn(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)nn3C)s2)c2ccc(OC)cc12.
What is the InChIKey of ethyl 3-[5-methoxy-1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoate?
The InChIKey is JNDFRYDFBNQUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O5S2/c1-4-34-21(30)9-5-14-13-29(17-7-6-15(33-3)11-16(14)17)36(31,32)22-10-8-19(35-22)18-12-20(23(24,25)26)27-28(18)2/h6-8,10-13H,4-5,9H2,1-3H3.
What are the key properties of ethyl 3-[5-methoxy-1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoate?
ethyl 3-[5-methoxy-1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoate has a molecular weight of 541.57 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-methoxy-1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylindol-3-yl]propanoate is sourced from PubChem (CID 58837830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).