2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]-1H-indol-3-yl]acetic acid

C23H19F3N2O3S — CID 58677230

IUPAC2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]-1H-indol-3-yl]acetic acid
SMILESCc1sc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc2[nH]cc(CC(=O)O)c2c1
InChIInChI=1S/C23H19F3N2O3S/c1-13-19(28-22(32-13)14-2-4-16(5-3-14)23(24,25)26)8-9-31-17-6-7-20-18(11-17)15(12-27-20)10-21(29)30/h2-7,11-12,27H,8-10H2,1H3,(H,29,30)
InChIKeySCHYKRVDHWXOKE-UHFFFAOYSA-N
MW460.48 g/mol
LogP5.87
Rot. Bonds7

About 2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]-1H-indol-3-yl]acetic acid

2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]-1H-indol-3-yl]acetic acid (PubChem CID 58677230) has the molecular formula C23H19F3N2O3S and a molecular weight of 460.48 g/mol. Its IUPAC name is 2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]-1H-indol-3-yl]acetic acid
PubChem CID58677230
Molecular FormulaC23H19F3N2O3S
Molecular Weight460.48 g/mol
Exact Mass460.11
IUPAC Name2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]-1H-indol-3-yl]acetic acid
SMILESCc1sc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc2[nH]cc(CC(=O)O)c2c1
InChIInChI=1S/C23H19F3N2O3S/c1-13-19(28-22(32-13)14-2-4-16(5-3-14)23(24,25)26)8-9-31-17-6-7-20-18(11-17)15(12-27-20)10-21(29)30/h2-7,11-12,27H,8-10H2,1H3,(H,29,30)
InChIKeySCHYKRVDHWXOKE-UHFFFAOYSA-N
XLogP5.87
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]-1H-indol-3-yl]acetic acid (CID 58677230) is 2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]-1H-indol-3-yl]acetic acid is Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc2[nH]cc(CC(=O)O)c2c1.
What is the InChIKey of 2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]-1H-indol-3-yl]acetic acid?
The InChIKey is SCHYKRVDHWXOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3S/c1-13-19(28-22(32-13)14-2-4-16(5-3-14)23(24,25)26)8-9-31-17-6-7-20-18(11-17)15(12-27-20)10-21(29)30/h2-7,11-12,27H,8-10H2,1H3,(H,29,30).
What are the key properties of 2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]-1H-indol-3-yl]acetic acid?
2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]-1H-indol-3-yl]acetic acid has a molecular weight of 460.48 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 58677230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).