2-ethyl-7-(trifluoromethyl)-1,3-dihydroindole-2-carboxylic acid

C12H12F3NO2 — CID 117193365

IUPAC2-ethyl-7-(trifluoromethyl)-1,3-dihydroindole-2-carboxylic acid
SMILESCCC1(C(=O)O)Cc2cccc(C(F)(F)F)c2N1
InChIInChI=1S/C12H12F3NO2/c1-2-11(10(17)18)6-7-4-3-5-8(9(7)16-11)12(13,14)15/h3-5,16H,2,6H2,1H3,(H,17,18)
InChIKeyZVJZKCOWCOJSGV-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.91
Rot. Bonds2

About 2-ethyl-7-(trifluoromethyl)-1,3-dihydroindole-2-carboxylic acid

2-ethyl-7-(trifluoromethyl)-1,3-dihydroindole-2-carboxylic acid (PubChem CID 117193365) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is 2-ethyl-7-(trifluoromethyl)-1,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-7-(trifluoromethyl)-1,3-dihydroindole-2-carboxylic acid
PubChem CID117193365
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name2-ethyl-7-(trifluoromethyl)-1,3-dihydroindole-2-carboxylic acid
SMILESCCC1(C(=O)O)Cc2cccc(C(F)(F)F)c2N1
InChIInChI=1S/C12H12F3NO2/c1-2-11(10(17)18)6-7-4-3-5-8(9(7)16-11)12(13,14)15/h3-5,16H,2,6H2,1H3,(H,17,18)
InChIKeyZVJZKCOWCOJSGV-UHFFFAOYSA-N
XLogP2.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-(trifluoromethyl)-1,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 2-ethyl-7-(trifluoromethyl)-1,3-dihydroindole-2-carboxylic acid (CID 117193365) is 2-ethyl-7-(trifluoromethyl)-1,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-7-(trifluoromethyl)-1,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 2-ethyl-7-(trifluoromethyl)-1,3-dihydroindole-2-carboxylic acid is CCC1(C(=O)O)Cc2cccc(C(F)(F)F)c2N1.
What is the InChIKey of 2-ethyl-7-(trifluoromethyl)-1,3-dihydroindole-2-carboxylic acid?
The InChIKey is ZVJZKCOWCOJSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-2-11(10(17)18)6-7-4-3-5-8(9(7)16-11)12(13,14)15/h3-5,16H,2,6H2,1H3,(H,17,18).
What are the key properties of 2-ethyl-7-(trifluoromethyl)-1,3-dihydroindole-2-carboxylic acid?
2-ethyl-7-(trifluoromethyl)-1,3-dihydroindole-2-carboxylic acid has a molecular weight of 259.23 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-(trifluoromethyl)-1,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 117193365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).