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

C13H7F3N2O3 — CID 136985992

IUPAC3-[4-(trifluoromethyl)-1H-indol-3-yl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2c[nH]c3cccc(C(F)(F)F)c23)no1
InChIInChI=1S/C13H7F3N2O3/c14-13(15,16)7-2-1-3-8-11(7)6(5-17-8)9-4-10(12(19)20)21-18-9/h1-5,17H,(H,19,20)
InChIKeyBVRYNECMMGPXSL-UHFFFAOYSA-N
MW296.20 g/mol
LogP3.54
Rot. Bonds2

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

3-[4-(trifluoromethyl)-1H-indol-3-yl]-1,2-oxazole-5-carboxylic acid (PubChem CID 136985992) has the molecular formula C13H7F3N2O3 and a molecular weight of 296.20 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)-1H-indol-3-yl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)-1H-indol-3-yl]-1,2-oxazole-5-carboxylic acid
PubChem CID136985992
Molecular FormulaC13H7F3N2O3
Molecular Weight296.20 g/mol
Exact Mass296.04
IUPAC Name3-[4-(trifluoromethyl)-1H-indol-3-yl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2c[nH]c3cccc(C(F)(F)F)c23)no1
InChIInChI=1S/C13H7F3N2O3/c14-13(15,16)7-2-1-3-8-11(7)6(5-17-8)9-4-10(12(19)20)21-18-9/h1-5,17H,(H,19,20)
InChIKeyBVRYNECMMGPXSL-UHFFFAOYSA-N
XLogP3.54
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.20
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-fluoro-1H-indol-3-yl)-1,2-oxazole-5-carboxylic acid
CID 136986002
3-(4-bromo-1H-indol-3-yl)-1,2-oxazole-5-carboxylic acid
CID 136986004
3-(3-chloro-1H-indol-4-yl)-1,2-oxazole-5-carboxylic acid
CID 117411341
3-[1-methyl-7-(trifluoromethyl)indol-3-yl]-1,2-oxazole-5-carboxylic acid
CID 115108350
3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 115112648
3-(6-methyl-1H-indol-3-yl)-1,2-oxazole-5-carboxylic acid
CID 136985961
3-[5-chloro-2-hydroxy-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 136928620
3-(3-bromo-1H-indol-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117492038
3-(2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136998648
3-(5-amino-1,2-oxazol-3-yl)-1H-indol-4-ol
CID 136986010
3-(3-methyl-1H-indol-5-yl)-1,2-oxazole-5-carboxylic acid
CID 82373607
3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)-1,2-oxazole-5-carboxylic acid
CID 117407248

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)-1H-indol-3-yl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[4-(trifluoromethyl)-1H-indol-3-yl]-1,2-oxazole-5-carboxylic acid (CID 136985992) is 3-[4-(trifluoromethyl)-1H-indol-3-yl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(trifluoromethyl)-1H-indol-3-yl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[4-(trifluoromethyl)-1H-indol-3-yl]-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(-c2c[nH]c3cccc(C(F)(F)F)c23)no1.
What is the InChIKey of 3-[4-(trifluoromethyl)-1H-indol-3-yl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is BVRYNECMMGPXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O3/c14-13(15,16)7-2-1-3-8-11(7)6(5-17-8)9-4-10(12(19)20)21-18-9/h1-5,17H,(H,19,20).
What are the key properties of 3-[4-(trifluoromethyl)-1H-indol-3-yl]-1,2-oxazole-5-carboxylic acid?
3-[4-(trifluoromethyl)-1H-indol-3-yl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 296.20 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)-1H-indol-3-yl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 136985992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).