3-[1-ethyl-5-(trifluoromethyl)-2,3-dihydroindol-2-yl]propanoic acid

C14H16F3NO2 — CID 117200717

IUPAC3-[1-ethyl-5-(trifluoromethyl)-2,3-dihydroindol-2-yl]propanoic acid
SMILESCCN1c2ccc(C(F)(F)F)cc2CC1CCC(=O)O
InChIInChI=1S/C14H16F3NO2/c1-2-18-11(4-6-13(19)20)8-9-7-10(14(15,16)17)3-5-12(9)18/h3,5,7,11H,2,4,6,8H2,1H3,(H,19,20)
InChIKeyQAJFQACNLDTAJY-UHFFFAOYSA-N
MW287.28 g/mol
LogP3.32
Rot. Bonds4

About 3-[1-ethyl-5-(trifluoromethyl)-2,3-dihydroindol-2-yl]propanoic acid

3-[1-ethyl-5-(trifluoromethyl)-2,3-dihydroindol-2-yl]propanoic acid (PubChem CID 117200717) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is 3-[1-ethyl-5-(trifluoromethyl)-2,3-dihydroindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-ethyl-5-(trifluoromethyl)-2,3-dihydroindol-2-yl]propanoic acid
PubChem CID117200717
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name3-[1-ethyl-5-(trifluoromethyl)-2,3-dihydroindol-2-yl]propanoic acid
SMILESCCN1c2ccc(C(F)(F)F)cc2CC1CCC(=O)O
InChIInChI=1S/C14H16F3NO2/c1-2-18-11(4-6-13(19)20)8-9-7-10(14(15,16)17)3-5-12(9)18/h3,5,7,11H,2,4,6,8H2,1H3,(H,19,20)
InChIKeyQAJFQACNLDTAJY-UHFFFAOYSA-N
XLogP3.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-ethyl-5-(trifluoromethyl)-2,3-dihydroindol-2-yl]ethanamine
CID 117200697
3-(5-fluoro-1-propan-2-yl-2,3-dihydroindol-2-yl)propanoic acid
CID 117201252
tert-butyl (2S)-2-(hydroxymethyl)-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
CID 175968709
2-methyl-2-[1-propan-2-yl-5-(trifluoromethyl)-2,3-dihydroindol-2-yl]propanoic acid
CID 117200716
2-(1-ethyl-2,3-dihydroindol-2-yl)acetic acid
CID 115106317
1-ethyl-6-(trifluoromethyl)-3H-indol-2-one
CID 117206073
1,2-diethyl-2,3-dihydroindole-5-carboxamide
CID 151975903
2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 159934935
6-[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxyhexanoic acid
CID 141123917
3-(1-ethyl-5-fluoro-2,3-dihydroindol-2-yl)propan-1-amine
CID 117201218
1-methyl-2-(piperazin-1-ylmethyl)-5-(trifluoromethyl)-2,3-dihydroindole
CID 117200637
3-[2-fluoro-4-(trifluoromethyl)anilino]propanoic acid
CID 107303235

Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-5-(trifluoromethyl)-2,3-dihydroindol-2-yl]propanoic acid?
The IUPAC name of 3-[1-ethyl-5-(trifluoromethyl)-2,3-dihydroindol-2-yl]propanoic acid (CID 117200717) is 3-[1-ethyl-5-(trifluoromethyl)-2,3-dihydroindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-ethyl-5-(trifluoromethyl)-2,3-dihydroindol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-ethyl-5-(trifluoromethyl)-2,3-dihydroindol-2-yl]propanoic acid is CCN1c2ccc(C(F)(F)F)cc2CC1CCC(=O)O.
What is the InChIKey of 3-[1-ethyl-5-(trifluoromethyl)-2,3-dihydroindol-2-yl]propanoic acid?
The InChIKey is QAJFQACNLDTAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-2-18-11(4-6-13(19)20)8-9-7-10(14(15,16)17)3-5-12(9)18/h3,5,7,11H,2,4,6,8H2,1H3,(H,19,20).
What are the key properties of 3-[1-ethyl-5-(trifluoromethyl)-2,3-dihydroindol-2-yl]propanoic acid?
3-[1-ethyl-5-(trifluoromethyl)-2,3-dihydroindol-2-yl]propanoic acid has a molecular weight of 287.28 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethyl-5-(trifluoromethyl)-2,3-dihydroindol-2-yl]propanoic acid is sourced from PubChem (CID 117200717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).