1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydroindole-3-carboxylic acid

C12H12F3NO2S — CID 116616831

IUPAC1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydroindole-3-carboxylic acid
SMILESO=C(O)C1CN(CCSC(F)(F)F)c2ccccc21
InChIInChI=1S/C12H12F3NO2S/c13-12(14,15)19-6-5-16-7-9(11(17)18)8-3-1-2-4-10(8)16/h1-4,9H,5-7H2,(H,17,18)
InChIKeyAGKNWDFWRQHRBL-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.93
Rot. Bonds4

About 1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydroindole-3-carboxylic acid

1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydroindole-3-carboxylic acid (PubChem CID 116616831) has the molecular formula C12H12F3NO2S and a molecular weight of 291.29 g/mol. Its IUPAC name is 1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydroindole-3-carboxylic acid
PubChem CID116616831
Molecular FormulaC12H12F3NO2S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydroindole-3-carboxylic acid
SMILESO=C(O)C1CN(CCSC(F)(F)F)c2ccccc21
InChIInChI=1S/C12H12F3NO2S/c13-12(14,15)19-6-5-16-7-9(11(17)18)8-3-1-2-4-10(8)16/h1-4,9H,5-7H2,(H,17,18)
InChIKeyAGKNWDFWRQHRBL-UHFFFAOYSA-N
XLogP2.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydroindole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902983
1-[2-(dimethylamino)ethyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565757
1-(4-cyanobutyl)-2,3-dihydroindole-3-carboxylic acid
CID 80565678
1-(3-pyrrolidin-1-ylpropyl)-2,3-dihydroindole-3-carboxylic acid
CID 80566268
1-[3-(dimethylamino)-3-oxopropyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565332
1-(2-amino-2-oxoethyl)-2,3-dihydroindole-3-carboxylic acid
CID 80565297
1-(3-methylsulfonylpropyl)-2,3-dihydroindole-3-carboxylic acid
CID 80565784
1-(2-cyano-3,3,3-trifluoropropyl)-2,3-dihydroindole-3-carboxylic acid
CID 103371584
1-[(E)-3-phenylprop-2-enyl]-2,3-dihydroindole-3-carboxylic acid
CID 80563415
1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564111
1-[2-(methylamino)-2-oxoethyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565760
1-[(4-methylphenyl)methyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565498

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydroindole-3-carboxylic acid (CID 116616831) is 1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydroindole-3-carboxylic acid is O=C(O)C1CN(CCSC(F)(F)F)c2ccccc21.
What is the InChIKey of 1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is AGKNWDFWRQHRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2S/c13-12(14,15)19-6-5-16-7-9(11(17)18)8-3-1-2-4-10(8)16/h1-4,9H,5-7H2,(H,17,18).
What are the key properties of 1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydroindole-3-carboxylic acid?
1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 291.29 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 116616831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).