5-methyl-3-[1-[3-(trifluoromethyl)phenyl]indol-3-yl]-4H-1,2-oxazole-5-carboxylic acid

C20H15F3N2O3 — CID 53322242

IUPAC5-methyl-3-[1-[3-(trifluoromethyl)phenyl]indol-3-yl]-4H-1,2-oxazole-5-carboxylic acid
SMILESCC1(C(=O)O)CC(c2cn(-c3cccc(C(F)(F)F)c3)c3ccccc23)=NO1
InChIInChI=1S/C20H15F3N2O3/c1-19(18(26)27)10-16(24-28-19)15-11-25(17-8-3-2-7-14(15)17)13-6-4-5-12(9-13)20(21,22)23/h2-9,11H,10H2,1H3,(H,26,27)
InChIKeyYLDWAFKIYBLEKQ-UHFFFAOYSA-N
MW388.35 g/mol
LogP4.62
Rot. Bonds3

About 5-methyl-3-[1-[3-(trifluoromethyl)phenyl]indol-3-yl]-4H-1,2-oxazole-5-carboxylic acid

5-methyl-3-[1-[3-(trifluoromethyl)phenyl]indol-3-yl]-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 53322242) has the molecular formula C20H15F3N2O3 and a molecular weight of 388.35 g/mol. Its IUPAC name is 5-methyl-3-[1-[3-(trifluoromethyl)phenyl]indol-3-yl]-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-[1-[3-(trifluoromethyl)phenyl]indol-3-yl]-4H-1,2-oxazole-5-carboxylic acid
PubChem CID53322242
Molecular FormulaC20H15F3N2O3
Molecular Weight388.35 g/mol
Exact Mass388.10
IUPAC Name5-methyl-3-[1-[3-(trifluoromethyl)phenyl]indol-3-yl]-4H-1,2-oxazole-5-carboxylic acid
SMILESCC1(C(=O)O)CC(c2cn(-c3cccc(C(F)(F)F)c3)c3ccccc23)=NO1
InChIInChI=1S/C20H15F3N2O3/c1-19(18(26)27)10-16(24-28-19)15-11-25(17-8-3-2-7-14(15)17)13-6-4-5-12(9-13)20(21,22)23/h2-9,11H,10H2,1H3,(H,26,27)
InChIKeyYLDWAFKIYBLEKQ-UHFFFAOYSA-N
XLogP4.62
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[1-[3-(trifluoromethyl)phenyl]indol-3-yl]-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 5-methyl-3-[1-[3-(trifluoromethyl)phenyl]indol-3-yl]-4H-1,2-oxazole-5-carboxylic acid (CID 53322242) is 5-methyl-3-[1-[3-(trifluoromethyl)phenyl]indol-3-yl]-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 5-methyl-3-[1-[3-(trifluoromethyl)phenyl]indol-3-yl]-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 5-methyl-3-[1-[3-(trifluoromethyl)phenyl]indol-3-yl]-4H-1,2-oxazole-5-carboxylic acid is CC1(C(=O)O)CC(c2cn(-c3cccc(C(F)(F)F)c3)c3ccccc23)=NO1.
What is the InChIKey of 5-methyl-3-[1-[3-(trifluoromethyl)phenyl]indol-3-yl]-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is YLDWAFKIYBLEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O3/c1-19(18(26)27)10-16(24-28-19)15-11-25(17-8-3-2-7-14(15)17)13-6-4-5-12(9-13)20(21,22)23/h2-9,11H,10H2,1H3,(H,26,27).
What are the key properties of 5-methyl-3-[1-[3-(trifluoromethyl)phenyl]indol-3-yl]-4H-1,2-oxazole-5-carboxylic acid?
5-methyl-3-[1-[3-(trifluoromethyl)phenyl]indol-3-yl]-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 388.35 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[1-[3-(trifluoromethyl)phenyl]indol-3-yl]-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 53322242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).