1-(2-cyano-3,3,3-trifluoropropyl)-2,3-dihydroindole-3-carboxylic acid

C13H11F3N2O2 — CID 103371584

IUPAC1-(2-cyano-3,3,3-trifluoropropyl)-2,3-dihydroindole-3-carboxylic acid
SMILESN#CC(CN1CC(C(=O)O)c2ccccc21)C(F)(F)F
InChIInChI=1S/C13H11F3N2O2/c14-13(15,16)8(5-17)6-18-7-10(12(19)20)9-3-1-2-4-11(9)18/h1-4,8,10H,6-7H2,(H,19,20)
InChIKeyASHZLCVLDCOFOB-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.38
Rot. Bonds3

About 1-(2-cyano-3,3,3-trifluoropropyl)-2,3-dihydroindole-3-carboxylic acid

1-(2-cyano-3,3,3-trifluoropropyl)-2,3-dihydroindole-3-carboxylic acid (PubChem CID 103371584) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is 1-(2-cyano-3,3,3-trifluoropropyl)-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyano-3,3,3-trifluoropropyl)-2,3-dihydroindole-3-carboxylic acid
PubChem CID103371584
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name1-(2-cyano-3,3,3-trifluoropropyl)-2,3-dihydroindole-3-carboxylic acid
SMILESN#CC(CN1CC(C(=O)O)c2ccccc21)C(F)(F)F
InChIInChI=1S/C13H11F3N2O2/c14-13(15,16)8(5-17)6-18-7-10(12(19)20)9-3-1-2-4-11(9)18/h1-4,8,10H,6-7H2,(H,19,20)
InChIKeyASHZLCVLDCOFOB-UHFFFAOYSA-N
XLogP2.38
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-3,3,3-trifluoropropyl)-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-(2-cyano-3,3,3-trifluoropropyl)-2,3-dihydroindole-3-carboxylic acid (CID 103371584) is 1-(2-cyano-3,3,3-trifluoropropyl)-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-(2-cyano-3,3,3-trifluoropropyl)-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-(2-cyano-3,3,3-trifluoropropyl)-2,3-dihydroindole-3-carboxylic acid is N#CC(CN1CC(C(=O)O)c2ccccc21)C(F)(F)F.
What is the InChIKey of 1-(2-cyano-3,3,3-trifluoropropyl)-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is ASHZLCVLDCOFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c14-13(15,16)8(5-17)6-18-7-10(12(19)20)9-3-1-2-4-11(9)18/h1-4,8,10H,6-7H2,(H,19,20).
What are the key properties of 1-(2-cyano-3,3,3-trifluoropropyl)-2,3-dihydroindole-3-carboxylic acid?
1-(2-cyano-3,3,3-trifluoropropyl)-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 284.24 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-3,3,3-trifluoropropyl)-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 103371584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).