3-(1-ethyl-6-fluoro-2,3-dihydroindol-3-yl)propanoic acid

C13H16FNO2 — CID 82277194

IUPAC3-(1-ethyl-6-fluoro-2,3-dihydroindol-3-yl)propanoic acid
SMILESCCN1CC(CCC(=O)O)c2ccc(F)cc21
InChIInChI=1S/C13H16FNO2/c1-2-15-8-9(3-6-13(16)17)11-5-4-10(14)7-12(11)15/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyXADHOZQAQXOOTJ-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.61
Rot. Bonds4

About 3-(1-ethyl-6-fluoro-2,3-dihydroindol-3-yl)propanoic acid

3-(1-ethyl-6-fluoro-2,3-dihydroindol-3-yl)propanoic acid (PubChem CID 82277194) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 3-(1-ethyl-6-fluoro-2,3-dihydroindol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-ethyl-6-fluoro-2,3-dihydroindol-3-yl)propanoic acid
PubChem CID82277194
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name3-(1-ethyl-6-fluoro-2,3-dihydroindol-3-yl)propanoic acid
SMILESCCN1CC(CCC(=O)O)c2ccc(F)cc21
InChIInChI=1S/C13H16FNO2/c1-2-15-8-9(3-6-13(16)17)11-5-4-10(14)7-12(11)15/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyXADHOZQAQXOOTJ-UHFFFAOYSA-N
XLogP2.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-6-fluoro-2,3-dihydroindol-3-yl)propanoic acid?
The IUPAC name of 3-(1-ethyl-6-fluoro-2,3-dihydroindol-3-yl)propanoic acid (CID 82277194) is 3-(1-ethyl-6-fluoro-2,3-dihydroindol-3-yl)propanoic acid.
What is the SMILES notation for 3-(1-ethyl-6-fluoro-2,3-dihydroindol-3-yl)propanoic acid?
The canonical SMILES for 3-(1-ethyl-6-fluoro-2,3-dihydroindol-3-yl)propanoic acid is CCN1CC(CCC(=O)O)c2ccc(F)cc21.
What is the InChIKey of 3-(1-ethyl-6-fluoro-2,3-dihydroindol-3-yl)propanoic acid?
The InChIKey is XADHOZQAQXOOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-2-15-8-9(3-6-13(16)17)11-5-4-10(14)7-12(11)15/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17).
What are the key properties of 3-(1-ethyl-6-fluoro-2,3-dihydroindol-3-yl)propanoic acid?
3-(1-ethyl-6-fluoro-2,3-dihydroindol-3-yl)propanoic acid has a molecular weight of 237.27 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-6-fluoro-2,3-dihydroindol-3-yl)propanoic acid is sourced from PubChem (CID 82277194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).