2-[5-[1-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-2-yloxy]indol-1-yl]acetic acid

C25H23F3N2O3S — CID 11202610

IUPAC2-[5-[1-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-2-yloxy]indol-1-yl]acetic acid
SMILESCCc1sc(-c2ccc(C(F)(F)F)cc2)nc1CC(C)Oc1ccc2c(ccn2CC(=O)O)c1
InChIInChI=1S/C25H23F3N2O3S/c1-3-22-20(29-24(34-22)16-4-6-18(7-5-16)25(26,27)28)12-15(2)33-19-8-9-21-17(13-19)10-11-30(21)14-23(31)32/h4-11,13,15H,3,12,14H2,1-2H3,(H,31,32)
InChIKeyXUAVGHDXVFOATJ-UHFFFAOYSA-N
MW488.53 g/mol
LogP6.44
Rot. Bonds8

About 2-[5-[1-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-2-yloxy]indol-1-yl]acetic acid

2-[5-[1-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-2-yloxy]indol-1-yl]acetic acid (PubChem CID 11202610) has the molecular formula C25H23F3N2O3S and a molecular weight of 488.53 g/mol. Its IUPAC name is 2-[5-[1-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-2-yloxy]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[1-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-2-yloxy]indol-1-yl]acetic acid
PubChem CID11202610
Molecular FormulaC25H23F3N2O3S
Molecular Weight488.53 g/mol
Exact Mass488.14
IUPAC Name2-[5-[1-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-2-yloxy]indol-1-yl]acetic acid
SMILESCCc1sc(-c2ccc(C(F)(F)F)cc2)nc1CC(C)Oc1ccc2c(ccn2CC(=O)O)c1
InChIInChI=1S/C25H23F3N2O3S/c1-3-22-20(29-24(34-22)16-4-6-18(7-5-16)25(26,27)28)12-15(2)33-19-8-9-21-17(13-19)10-11-30(21)14-23(31)32/h4-11,13,15H,3,12,14H2,1-2H3,(H,31,32)
InChIKeyXUAVGHDXVFOATJ-UHFFFAOYSA-N
XLogP6.44
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.53
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-2-yloxy]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-[1-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-2-yloxy]indol-1-yl]acetic acid (CID 11202610) is 2-[5-[1-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-2-yloxy]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[1-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-2-yloxy]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[1-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-2-yloxy]indol-1-yl]acetic acid is CCc1sc(-c2ccc(C(F)(F)F)cc2)nc1CC(C)Oc1ccc2c(ccn2CC(=O)O)c1.
What is the InChIKey of 2-[5-[1-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-2-yloxy]indol-1-yl]acetic acid?
The InChIKey is XUAVGHDXVFOATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3S/c1-3-22-20(29-24(34-22)16-4-6-18(7-5-16)25(26,27)28)12-15(2)33-19-8-9-21-17(13-19)10-11-30(21)14-23(31)32/h4-11,13,15H,3,12,14H2,1-2H3,(H,31,32).
What are the key properties of 2-[5-[1-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-2-yloxy]indol-1-yl]acetic acid?
2-[5-[1-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-2-yloxy]indol-1-yl]acetic acid has a molecular weight of 488.53 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-2-yloxy]indol-1-yl]acetic acid is sourced from PubChem (CID 11202610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).