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

C13H14BrNO2 — CID 102488217

IUPACethyl 3-(5-bromo-1H-indol-2-yl)propanoate
SMILESCCOC(=O)CCc1cc2cc(Br)ccc2[nH]1
InChIInChI=1S/C13H14BrNO2/c1-2-17-13(16)6-4-11-8-9-7-10(14)3-5-12(9)15-11/h3,5,7-8,15H,2,4,6H2,1H3
InChIKeyVCASWWJOSSVQON-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.43
Rot. Bonds4

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

ethyl 3-(5-bromo-1H-indol-2-yl)propanoate (PubChem CID 102488217) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is ethyl 3-(5-bromo-1H-indol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(5-bromo-1H-indol-2-yl)propanoate
PubChem CID102488217
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Nameethyl 3-(5-bromo-1H-indol-2-yl)propanoate
SMILESCCOC(=O)CCc1cc2cc(Br)ccc2[nH]1
InChIInChI=1S/C13H14BrNO2/c1-2-17-13(16)6-4-11-8-9-7-10(14)3-5-12(9)15-11/h3,5,7-8,15H,2,4,6H2,1H3
InChIKeyVCASWWJOSSVQON-UHFFFAOYSA-N
XLogP3.43
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.43
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-1H-indol-2-yl)propanoate?
The IUPAC name of ethyl 3-(5-bromo-1H-indol-2-yl)propanoate (CID 102488217) is ethyl 3-(5-bromo-1H-indol-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(5-bromo-1H-indol-2-yl)propanoate?
The canonical SMILES for ethyl 3-(5-bromo-1H-indol-2-yl)propanoate is CCOC(=O)CCc1cc2cc(Br)ccc2[nH]1.
What is the InChIKey of ethyl 3-(5-bromo-1H-indol-2-yl)propanoate?
The InChIKey is VCASWWJOSSVQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-2-17-13(16)6-4-11-8-9-7-10(14)3-5-12(9)15-11/h3,5,7-8,15H,2,4,6H2,1H3.
What are the key properties of ethyl 3-(5-bromo-1H-indol-2-yl)propanoate?
ethyl 3-(5-bromo-1H-indol-2-yl)propanoate has a molecular weight of 296.16 g/mol, XLogP of 3.43, 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-1H-indol-2-yl)propanoate is sourced from PubChem (CID 102488217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).