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

C23H19F3N2O4 — CID 11178256

IUPAC2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]acetic acid
SMILESCc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc2c(ccn2CC(=O)O)c1
InChIInChI=1S/C23H19F3N2O4/c1-14-19(27-22(32-14)15-2-4-17(5-3-15)23(24,25)26)9-11-31-18-6-7-20-16(12-18)8-10-28(20)13-21(29)30/h2-8,10,12H,9,11,13H2,1H3,(H,29,30)
InChIKeyCZXRUHOWGLTJSX-UHFFFAOYSA-N
MW444.41 g/mol
LogP5.33
Rot. Bonds7

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

2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]acetic acid (PubChem CID 11178256) has the molecular formula C23H19F3N2O4 and a molecular weight of 444.41 g/mol. Its IUPAC name is 2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]acetic acid
PubChem CID11178256
Molecular FormulaC23H19F3N2O4
Molecular Weight444.41 g/mol
Exact Mass444.13
IUPAC Name2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]acetic acid
SMILESCc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc2c(ccn2CC(=O)O)c1
InChIInChI=1S/C23H19F3N2O4/c1-14-19(27-22(32-14)15-2-4-17(5-3-15)23(24,25)26)9-11-31-18-6-7-20-16(12-18)8-10-28(20)13-21(29)30/h2-8,10,12H,9,11,13H2,1H3,(H,29,30)
InChIKeyCZXRUHOWGLTJSX-UHFFFAOYSA-N
XLogP5.33
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.41
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]acetic acid (CID 11178256) is 2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]acetic acid is Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc2c(ccn2CC(=O)O)c1.
What is the InChIKey of 2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]acetic acid?
The InChIKey is CZXRUHOWGLTJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O4/c1-14-19(27-22(32-14)15-2-4-17(5-3-15)23(24,25)26)9-11-31-18-6-7-20-16(12-18)8-10-28(20)13-21(29)30/h2-8,10,12H,9,11,13H2,1H3,(H,29,30).
What are the key properties of 2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]acetic acid?
2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]acetic acid has a molecular weight of 444.41 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 11178256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).