5-(1,3-thiazol-2-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid

C21H15F3N2O4S — CID 71212124

IUPAC5-(1,3-thiazol-2-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(-c3nccs3)ccc2n1CCOc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H15F3N2O4S/c22-21(23,24)30-16-4-2-15(3-5-16)29-9-8-26-17-6-1-13(19-25-7-10-31-19)11-14(17)12-18(26)20(27)28/h1-7,10-12H,8-9H2,(H,27,28)
InChIKeyNCKIQSQUUDXLLZ-UHFFFAOYSA-N
MW448.42 g/mol
LogP5.44
Rot. Bonds7

About 5-(1,3-thiazol-2-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid

5-(1,3-thiazol-2-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid (PubChem CID 71212124) has the molecular formula C21H15F3N2O4S and a molecular weight of 448.42 g/mol. Its IUPAC name is 5-(1,3-thiazol-2-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-thiazol-2-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid
PubChem CID71212124
Molecular FormulaC21H15F3N2O4S
Molecular Weight448.42 g/mol
Exact Mass448.07
IUPAC Name5-(1,3-thiazol-2-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(-c3nccs3)ccc2n1CCOc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H15F3N2O4S/c22-21(23,24)30-16-4-2-15(3-5-16)29-9-8-26-17-6-1-13(19-25-7-10-31-19)11-14(17)12-18(26)20(27)28/h1-7,10-12H,8-9H2,(H,27,28)
InChIKeyNCKIQSQUUDXLLZ-UHFFFAOYSA-N
XLogP5.44
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.42
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-thiazol-2-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid?
The IUPAC name of 5-(1,3-thiazol-2-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid (CID 71212124) is 5-(1,3-thiazol-2-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid.
What is the SMILES notation for 5-(1,3-thiazol-2-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid?
The canonical SMILES for 5-(1,3-thiazol-2-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid is O=C(O)c1cc2cc(-c3nccs3)ccc2n1CCOc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-(1,3-thiazol-2-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid?
The InChIKey is NCKIQSQUUDXLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O4S/c22-21(23,24)30-16-4-2-15(3-5-16)29-9-8-26-17-6-1-13(19-25-7-10-31-19)11-14(17)12-18(26)20(27)28/h1-7,10-12H,8-9H2,(H,27,28).
What are the key properties of 5-(1,3-thiazol-2-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid?
5-(1,3-thiazol-2-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid has a molecular weight of 448.42 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-thiazol-2-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid is sourced from PubChem (CID 71212124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).