ethyl 3-(5-bromo-7-fluoro-1H-indol-2-yl)propanoate

C13H13BrFNO2 — CID 59146119

IUPACethyl 3-(5-bromo-7-fluoro-1H-indol-2-yl)propanoate
SMILESCCOC(=O)CCc1cc2cc(Br)cc(F)c2[nH]1
InChIInChI=1S/C13H13BrFNO2/c1-2-18-12(17)4-3-10-6-8-5-9(14)7-11(15)13(8)16-10/h5-7,16H,2-4H2,1H3
InChIKeyYVOGRTKDGSWAGY-UHFFFAOYSA-N
MW314.15 g/mol
LogP3.57
Rot. Bonds4

About ethyl 3-(5-bromo-7-fluoro-1H-indol-2-yl)propanoate

ethyl 3-(5-bromo-7-fluoro-1H-indol-2-yl)propanoate (PubChem CID 59146119) has the molecular formula C13H13BrFNO2 and a molecular weight of 314.15 g/mol. Its IUPAC name is ethyl 3-(5-bromo-7-fluoro-1H-indol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(5-bromo-7-fluoro-1H-indol-2-yl)propanoate
PubChem CID59146119
Molecular FormulaC13H13BrFNO2
Molecular Weight314.15 g/mol
Exact Mass313.01
IUPAC Nameethyl 3-(5-bromo-7-fluoro-1H-indol-2-yl)propanoate
SMILESCCOC(=O)CCc1cc2cc(Br)cc(F)c2[nH]1
InChIInChI=1S/C13H13BrFNO2/c1-2-18-12(17)4-3-10-6-8-5-9(14)7-11(15)13(8)16-10/h5-7,16H,2-4H2,1H3
InChIKeyYVOGRTKDGSWAGY-UHFFFAOYSA-N
XLogP3.57
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-bromo-7-fluoro-1H-indol-2-yl)propanoate?
The IUPAC name of ethyl 3-(5-bromo-7-fluoro-1H-indol-2-yl)propanoate (CID 59146119) is ethyl 3-(5-bromo-7-fluoro-1H-indol-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(5-bromo-7-fluoro-1H-indol-2-yl)propanoate?
The canonical SMILES for ethyl 3-(5-bromo-7-fluoro-1H-indol-2-yl)propanoate is CCOC(=O)CCc1cc2cc(Br)cc(F)c2[nH]1.
What is the InChIKey of ethyl 3-(5-bromo-7-fluoro-1H-indol-2-yl)propanoate?
The InChIKey is YVOGRTKDGSWAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO2/c1-2-18-12(17)4-3-10-6-8-5-9(14)7-11(15)13(8)16-10/h5-7,16H,2-4H2,1H3.
What are the key properties of ethyl 3-(5-bromo-7-fluoro-1H-indol-2-yl)propanoate?
ethyl 3-(5-bromo-7-fluoro-1H-indol-2-yl)propanoate has a molecular weight of 314.15 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-bromo-7-fluoro-1H-indol-2-yl)propanoate is sourced from PubChem (CID 59146119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).