ethyl 2-(5-bromo-1H-indol-3-yl)acetate

C12H12BrNO2 — CID 68751085

IUPACethyl 2-(5-bromo-1H-indol-3-yl)acetate
SMILESCCOC(=O)Cc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C12H12BrNO2/c1-2-16-12(15)5-8-7-14-11-4-3-9(13)6-10(8)11/h3-4,6-7,14H,2,5H2,1H3
InChIKeyCMIOCERDHVURFW-UHFFFAOYSA-N
MW282.14 g/mol
LogP3.04
Rot. Bonds3

About ethyl 2-(5-bromo-1H-indol-3-yl)acetate

ethyl 2-(5-bromo-1H-indol-3-yl)acetate (PubChem CID 68751085) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is ethyl 2-(5-bromo-1H-indol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-1H-indol-3-yl)acetate
PubChem CID68751085
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Nameethyl 2-(5-bromo-1H-indol-3-yl)acetate
SMILESCCOC(=O)Cc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C12H12BrNO2/c1-2-16-12(15)5-8-7-14-11-4-3-9(13)6-10(8)11/h3-4,6-7,14H,2,5H2,1H3
InChIKeyCMIOCERDHVURFW-UHFFFAOYSA-N
XLogP3.04
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-1H-indol-3-yl)acetate?
The IUPAC name of ethyl 2-(5-bromo-1H-indol-3-yl)acetate (CID 68751085) is ethyl 2-(5-bromo-1H-indol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(5-bromo-1H-indol-3-yl)acetate?
The canonical SMILES for ethyl 2-(5-bromo-1H-indol-3-yl)acetate is CCOC(=O)Cc1c[nH]c2ccc(Br)cc12.
What is the InChIKey of ethyl 2-(5-bromo-1H-indol-3-yl)acetate?
The InChIKey is CMIOCERDHVURFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-2-16-12(15)5-8-7-14-11-4-3-9(13)6-10(8)11/h3-4,6-7,14H,2,5H2,1H3.
What are the key properties of ethyl 2-(5-bromo-1H-indol-3-yl)acetate?
ethyl 2-(5-bromo-1H-indol-3-yl)acetate has a molecular weight of 282.14 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-1H-indol-3-yl)acetate is sourced from PubChem (CID 68751085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).