3-[1-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-3-yl]propanoic acid

C14H16F3NO2 — CID 117199407

IUPAC3-[1-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-3-yl]propanoic acid
SMILESCCN1CC(CCC(=O)O)c2c1cccc2C(F)(F)F
InChIInChI=1S/C14H16F3NO2/c1-2-18-8-9(6-7-12(19)20)13-10(14(15,16)17)4-3-5-11(13)18/h3-5,9H,2,6-8H2,1H3,(H,19,20)
InChIKeyCULCSEYWUGQJNI-UHFFFAOYSA-N
MW287.28 g/mol
LogP3.49
Rot. Bonds4

About 3-[1-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-3-yl]propanoic acid

3-[1-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-3-yl]propanoic acid (PubChem CID 117199407) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is 3-[1-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-3-yl]propanoic acid
PubChem CID117199407
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name3-[1-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-3-yl]propanoic acid
SMILESCCN1CC(CCC(=O)O)c2c1cccc2C(F)(F)F
InChIInChI=1S/C14H16F3NO2/c1-2-18-8-9(6-7-12(19)20)13-10(14(15,16)17)4-3-5-11(13)18/h3-5,9H,2,6-8H2,1H3,(H,19,20)
InChIKeyCULCSEYWUGQJNI-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-3-yl]ethanamine
CID 117199387
2-(1-ethyl-4-hydroxy-2,3-dihydroindol-3-yl)acetic acid
CID 117200526
2,2-dimethyl-3-[1-methyl-4-(trifluoromethyl)-2,3-dihydroindol-3-yl]propanoic acid
CID 117199357
3-(1-ethyl-4-fluoro-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid
CID 117200170
3-(1-ethyl-4-methyl-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid
CID 117199628
3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid
CID 117200176
2-(1-ethyl-4-methoxy-2,3-dihydroindol-3-yl)acetic acid
CID 117200532
3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid
CID 117200175
1-(1-ethyl-4-fluoro-2,3-dihydroindol-3-yl)-2-methylpropan-2-ol
CID 117200069
3-[2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-5-yl]propanoic acid
CID 115060064
3-(aminooxymethyl)-1-ethyl-2,3-dihydroindol-4-ol
CID 117200474
3-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]propanoic acid
CID 117169951

Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-3-yl]propanoic acid (CID 117199407) is 3-[1-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-3-yl]propanoic acid is CCN1CC(CCC(=O)O)c2c1cccc2C(F)(F)F.
What is the InChIKey of 3-[1-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-3-yl]propanoic acid?
The InChIKey is CULCSEYWUGQJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-2-18-8-9(6-7-12(19)20)13-10(14(15,16)17)4-3-5-11(13)18/h3-5,9H,2,6-8H2,1H3,(H,19,20).
What are the key properties of 3-[1-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-3-yl]propanoic acid?
3-[1-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-3-yl]propanoic acid has a molecular weight of 287.28 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-3-yl]propanoic acid is sourced from PubChem (CID 117199407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).