ethyl 3-[5-methoxy-1-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfinylindol-3-yl]propanoate

C25H22F3NO5S2 — CID 58837669

IUPACethyl 3-[5-methoxy-1-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfinylindol-3-yl]propanoate
SMILESCCOC(=O)CCc1cn(S(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)s2)c2ccc(OC)cc12
InChIInChI=1S/C25H22F3NO5S2/c1-3-33-23(30)12-6-17-15-29(21-10-9-19(32-2)14-20(17)21)36(31)24-13-11-22(35-24)16-4-7-18(8-5-16)34-25(26,27)28/h4-5,7-11,13-15H,3,6,12H2,1-2H3
InChIKeyFWIQSOFBMGYEFJ-UHFFFAOYSA-N
MW537.58 g/mol
LogP6.34
Rot. Bonds9

About ethyl 3-[5-methoxy-1-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfinylindol-3-yl]propanoate

ethyl 3-[5-methoxy-1-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfinylindol-3-yl]propanoate (PubChem CID 58837669) has the molecular formula C25H22F3NO5S2 and a molecular weight of 537.58 g/mol. Its IUPAC name is ethyl 3-[5-methoxy-1-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfinylindol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-methoxy-1-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfinylindol-3-yl]propanoate
PubChem CID58837669
Molecular FormulaC25H22F3NO5S2
Molecular Weight537.58 g/mol
Exact Mass537.09
IUPAC Nameethyl 3-[5-methoxy-1-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfinylindol-3-yl]propanoate
SMILESCCOC(=O)CCc1cn(S(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)s2)c2ccc(OC)cc12
InChIInChI=1S/C25H22F3NO5S2/c1-3-33-23(30)12-6-17-15-29(21-10-9-19(32-2)14-20(17)21)36(31)24-13-11-22(35-24)16-4-7-18(8-5-16)34-25(26,27)28/h4-5,7-11,13-15H,3,6,12H2,1-2H3
InChIKeyFWIQSOFBMGYEFJ-UHFFFAOYSA-N
XLogP6.34
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.58
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-methoxy-1-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfinylindol-3-yl]propanoate?
The IUPAC name of ethyl 3-[5-methoxy-1-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfinylindol-3-yl]propanoate (CID 58837669) is ethyl 3-[5-methoxy-1-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfinylindol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-methoxy-1-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfinylindol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[5-methoxy-1-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfinylindol-3-yl]propanoate is CCOC(=O)CCc1cn(S(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)s2)c2ccc(OC)cc12.
What is the InChIKey of ethyl 3-[5-methoxy-1-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfinylindol-3-yl]propanoate?
The InChIKey is FWIQSOFBMGYEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO5S2/c1-3-33-23(30)12-6-17-15-29(21-10-9-19(32-2)14-20(17)21)36(31)24-13-11-22(35-24)16-4-7-18(8-5-16)34-25(26,27)28/h4-5,7-11,13-15H,3,6,12H2,1-2H3.
What are the key properties of ethyl 3-[5-methoxy-1-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfinylindol-3-yl]propanoate?
ethyl 3-[5-methoxy-1-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfinylindol-3-yl]propanoate has a molecular weight of 537.58 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-methoxy-1-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfinylindol-3-yl]propanoate is sourced from PubChem (CID 58837669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).