1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-3-carboxylic acid

C11H8F3NO3 — CID 80564111

IUPAC1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)10(18)15-5-7(9(16)17)6-3-1-2-4-8(6)15/h1-4,7H,5H2,(H,16,17)
InChIKeyHYWQPIHJAFZMCQ-UHFFFAOYSA-N
MW259.18 g/mol
LogP1.76
Rot. Bonds1

About 1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-3-carboxylic acid

1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-3-carboxylic acid (PubChem CID 80564111) has the molecular formula C11H8F3NO3 and a molecular weight of 259.18 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-3-carboxylic acid
PubChem CID80564111
Molecular FormulaC11H8F3NO3
Molecular Weight259.18 g/mol
Exact Mass259.05
IUPAC Name1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)10(18)15-5-7(9(16)17)6-3-1-2-4-8(6)15/h1-4,7H,5H2,(H,16,17)
InChIKeyHYWQPIHJAFZMCQ-UHFFFAOYSA-N
XLogP1.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-3-carboxylic acid (CID 80564111) is 1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-3-carboxylic acid is O=C(O)C1CN(C(=O)C(F)(F)F)c2ccccc21.
What is the InChIKey of 1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is HYWQPIHJAFZMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3/c12-11(13,14)10(18)15-5-7(9(16)17)6-3-1-2-4-8(6)15/h1-4,7H,5H2,(H,16,17).
What are the key properties of 1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-3-carboxylic acid?
1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 259.18 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 80564111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).