3-(1-ethyl-4-fluoro-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid

C15H20FNO2 — CID 117200170

IUPAC3-(1-ethyl-4-fluoro-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid
SMILESCCN1CC(CC(C)(C)C(=O)O)c2c(F)cccc21
InChIInChI=1S/C15H20FNO2/c1-4-17-9-10(8-15(2,3)14(18)19)13-11(16)6-5-7-12(13)17/h5-7,10H,4,8-9H2,1-3H3,(H,18,19)
InChIKeyOOQMCJHWXUOLIY-UHFFFAOYSA-N
MW265.33 g/mol
LogP3.25
Rot. Bonds4

About 3-(1-ethyl-4-fluoro-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid

3-(1-ethyl-4-fluoro-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid (PubChem CID 117200170) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-(1-ethyl-4-fluoro-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(1-ethyl-4-fluoro-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid
PubChem CID117200170
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name3-(1-ethyl-4-fluoro-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid
SMILESCCN1CC(CC(C)(C)C(=O)O)c2c(F)cccc21
InChIInChI=1S/C15H20FNO2/c1-4-17-9-10(8-15(2,3)14(18)19)13-11(16)6-5-7-12(13)17/h5-7,10H,4,8-9H2,1-3H3,(H,18,19)
InChIKeyOOQMCJHWXUOLIY-UHFFFAOYSA-N
XLogP3.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-methyl-2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)propanoic acid
CID 5328540
1,2,3,3a,4,5-Hexahydropyrrolo[1,2-a]quinoline-4-carboxylic acid
CID 4968024
2,3-dihydro-1-methyl-2-thioxo-1H-indole-3-acetic acid
CID 5328536
methyl 3-(1-methyl-2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)propanoate
CID 5328542
4-(1-methyl-2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)butanoic acid
CID 5328544
methyl 4-(1-methyl-2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)butanoate
CID 5328546
Cyano-(5-fluoro-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-acetic acid
CID 10933841
Cyano-(5-fluoro-2-oxo-1-propyl-2,3-dihydro-1H-indol-3-yl)-acetic acid
CID 10978722
1-[2-(2-Carboxy-ethyl)-3-methyl-butyryl]-2,3-dihydro-1H-indole-2-carboxylic acid
CID 13364520
3-(2,3-Dihydro-1-(1H)-Indole)Propanoic Acid
CID 3864552
2-{1-[(tert-butoxy)carbonyl]-2,3-dihydro-1H-indol-3-yl}acetic acid
CID 18545815
methyl 3-[1,3-bis(3-methoxy-3-oxopropyl)-2-sulfanylidene-2,3-dihydro-1H-indol-3-yl]propanoate
CID 5328549

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-4-fluoro-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(1-ethyl-4-fluoro-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid (CID 117200170) is 3-(1-ethyl-4-fluoro-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(1-ethyl-4-fluoro-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(1-ethyl-4-fluoro-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid is CCN1CC(CC(C)(C)C(=O)O)c2c(F)cccc21.
What is the InChIKey of 3-(1-ethyl-4-fluoro-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid?
The InChIKey is OOQMCJHWXUOLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-4-17-9-10(8-15(2,3)14(18)19)13-11(16)6-5-7-12(13)17/h5-7,10H,4,8-9H2,1-3H3,(H,18,19).
What are the key properties of 3-(1-ethyl-4-fluoro-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid?
3-(1-ethyl-4-fluoro-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid has a molecular weight of 265.33 g/mol, XLogP of 3.25, 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-fluoro-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117200170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).