2-[1-methyl-6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-3-yl]acetic acid

C23H19F3N2O3S — CID 10173892

IUPAC2-[1-methyl-6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-3-yl]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(CC(=O)O)cn(C)c2c1
InChIInChI=1S/C23H19F3N2O3S/c1-13-20(32-22(27-13)14-3-5-16(6-4-14)23(24,25)26)12-31-17-7-8-18-15(9-21(29)30)11-28(2)19(18)10-17/h3-8,10-11H,9,12H2,1-2H3,(H,29,30)
InChIKeyKJLNCGRFPDFKKL-UHFFFAOYSA-N
MW460.48 g/mol
LogP5.84
Rot. Bonds6

About 2-[1-methyl-6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-3-yl]acetic acid

2-[1-methyl-6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-3-yl]acetic acid (PubChem CID 10173892) has the molecular formula C23H19F3N2O3S and a molecular weight of 460.48 g/mol. Its IUPAC name is 2-[1-methyl-6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-methyl-6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-3-yl]acetic acid
PubChem CID10173892
Molecular FormulaC23H19F3N2O3S
Molecular Weight460.48 g/mol
Exact Mass460.11
IUPAC Name2-[1-methyl-6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-3-yl]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(CC(=O)O)cn(C)c2c1
InChIInChI=1S/C23H19F3N2O3S/c1-13-20(32-22(27-13)14-3-5-16(6-4-14)23(24,25)26)12-31-17-7-8-18-15(9-21(29)30)11-28(2)19(18)10-17/h3-8,10-11H,9,12H2,1-2H3,(H,29,30)
InChIKeyKJLNCGRFPDFKKL-UHFFFAOYSA-N
XLogP5.84
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-3-yl]acetic acid?
The IUPAC name of 2-[1-methyl-6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-3-yl]acetic acid (CID 10173892) is 2-[1-methyl-6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-methyl-6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-methyl-6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-3-yl]acetic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(CC(=O)O)cn(C)c2c1.
What is the InChIKey of 2-[1-methyl-6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-3-yl]acetic acid?
The InChIKey is KJLNCGRFPDFKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3S/c1-13-20(32-22(27-13)14-3-5-16(6-4-14)23(24,25)26)12-31-17-7-8-18-15(9-21(29)30)11-28(2)19(18)10-17/h3-8,10-11H,9,12H2,1-2H3,(H,29,30).
What are the key properties of 2-[1-methyl-6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-3-yl]acetic acid?
2-[1-methyl-6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-3-yl]acetic acid has a molecular weight of 460.48 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-3-yl]acetic acid is sourced from PubChem (CID 10173892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).