2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-5-yl]oxyacetic acid

C23H19F3N2O3S — CID 11554384

IUPAC2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-5-yl]oxyacetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCn1ccc2cc(OCC(=O)O)ccc21
InChIInChI=1S/C23H19F3N2O3S/c1-14-20(32-22(27-14)15-2-4-17(5-3-15)23(24,25)26)9-11-28-10-8-16-12-18(6-7-19(16)28)31-13-21(29)30/h2-8,10,12H,9,11,13H2,1H3,(H,29,30)
InChIKeyRNRMJJZDMPEFCD-UHFFFAOYSA-N
MW460.48 g/mol
LogP5.80
Rot. Bonds7

About 2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-5-yl]oxyacetic acid

2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-5-yl]oxyacetic acid (PubChem CID 11554384) has the molecular formula C23H19F3N2O3S and a molecular weight of 460.48 g/mol. Its IUPAC name is 2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-5-yl]oxyacetic acid
PubChem CID11554384
Molecular FormulaC23H19F3N2O3S
Molecular Weight460.48 g/mol
Exact Mass460.11
IUPAC Name2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-5-yl]oxyacetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCn1ccc2cc(OCC(=O)O)ccc21
InChIInChI=1S/C23H19F3N2O3S/c1-14-20(32-22(27-14)15-2-4-17(5-3-15)23(24,25)26)9-11-28-10-8-16-12-18(6-7-19(16)28)31-13-21(29)30/h2-8,10,12H,9,11,13H2,1H3,(H,29,30)
InChIKeyRNRMJJZDMPEFCD-UHFFFAOYSA-N
XLogP5.80
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-5-yl]oxyacetic acid?
The IUPAC name of 2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-5-yl]oxyacetic acid (CID 11554384) is 2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-5-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-5-yl]oxyacetic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCn1ccc2cc(OCC(=O)O)ccc21.
What is the InChIKey of 2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-5-yl]oxyacetic acid?
The InChIKey is RNRMJJZDMPEFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3S/c1-14-20(32-22(27-14)15-2-4-17(5-3-15)23(24,25)26)9-11-28-10-8-16-12-18(6-7-19(16)28)31-13-21(29)30/h2-8,10,12H,9,11,13H2,1H3,(H,29,30).
What are the key properties of 2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-5-yl]oxyacetic acid?
2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-5-yl]oxyacetic acid has a molecular weight of 460.48 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-5-yl]oxyacetic acid is sourced from PubChem (CID 11554384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).