2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]oxyacetic acid

C22H17F3N2O4 — CID 11669157

IUPAC2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]oxyacetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)oc1Cn1ccc2cccc(OCC(=O)O)c21
InChIInChI=1S/C22H17F3N2O4/c1-13-18(31-21(26-13)15-5-7-16(8-6-15)22(23,24)25)11-27-10-9-14-3-2-4-17(20(14)27)30-12-19(28)29/h2-10H,11-12H2,1H3,(H,28,29)
InChIKeyLJPVECLOOHOBGF-UHFFFAOYSA-N
MW430.38 g/mol
LogP5.14
Rot. Bonds6

About 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]oxyacetic acid

2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]oxyacetic acid (PubChem CID 11669157) has the molecular formula C22H17F3N2O4 and a molecular weight of 430.38 g/mol. Its IUPAC name is 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]oxyacetic acid
PubChem CID11669157
Molecular FormulaC22H17F3N2O4
Molecular Weight430.38 g/mol
Exact Mass430.11
IUPAC Name2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]oxyacetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)oc1Cn1ccc2cccc(OCC(=O)O)c21
InChIInChI=1S/C22H17F3N2O4/c1-13-18(31-21(26-13)15-5-7-16(8-6-15)22(23,24)25)11-27-10-9-14-3-2-4-17(20(14)27)30-12-19(28)29/h2-10H,11-12H2,1H3,(H,28,29)
InChIKeyLJPVECLOOHOBGF-UHFFFAOYSA-N
XLogP5.14
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.38
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]oxyacetic acid?
The IUPAC name of 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]oxyacetic acid (CID 11669157) is 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]oxyacetic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1Cn1ccc2cccc(OCC(=O)O)c21.
What is the InChIKey of 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]oxyacetic acid?
The InChIKey is LJPVECLOOHOBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O4/c1-13-18(31-21(26-13)15-5-7-16(8-6-15)22(23,24)25)11-27-10-9-14-3-2-4-17(20(14)27)30-12-19(28)29/h2-10H,11-12H2,1H3,(H,28,29).
What are the key properties of 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]oxyacetic acid?
2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]oxyacetic acid has a molecular weight of 430.38 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]oxyacetic acid is sourced from PubChem (CID 11669157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).