ethyl 3-bromo-1-(2-oxopropyl)-1H-indene-2-carboxylate

C15H15BrO3 — CID 51356788

IUPACethyl 3-bromo-1-(2-oxopropyl)-1H-indene-2-carboxylate
SMILESCCOC(=O)C1=C(Br)c2ccccc2C1CC(C)=O
InChIInChI=1S/C15H15BrO3/c1-3-19-15(18)13-12(8-9(2)17)10-6-4-5-7-11(10)14(13)16/h4-7,12H,3,8H2,1-2H3
InChIKeyYYZCPJFPABDOPU-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.43
Rot. Bonds4

About ethyl 3-bromo-1-(2-oxopropyl)-1H-indene-2-carboxylate

ethyl 3-bromo-1-(2-oxopropyl)-1H-indene-2-carboxylate (PubChem CID 51356788) has the molecular formula C15H15BrO3 and a molecular weight of 323.19 g/mol. Its IUPAC name is ethyl 3-bromo-1-(2-oxopropyl)-1H-indene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-1-(2-oxopropyl)-1H-indene-2-carboxylate
PubChem CID51356788
Molecular FormulaC15H15BrO3
Molecular Weight323.19 g/mol
Exact Mass322.02
IUPAC Nameethyl 3-bromo-1-(2-oxopropyl)-1H-indene-2-carboxylate
SMILESCCOC(=O)C1=C(Br)c2ccccc2C1CC(C)=O
InChIInChI=1S/C15H15BrO3/c1-3-19-15(18)13-12(8-9(2)17)10-6-4-5-7-11(10)14(13)16/h4-7,12H,3,8H2,1-2H3
InChIKeyYYZCPJFPABDOPU-UHFFFAOYSA-N
XLogP3.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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[3-(2-oxopropyl)-2-(phenylmethoxymethyl)-3H-inden-1-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-1-(2-oxopropyl)-1H-indene-2-carboxylate?
The IUPAC name of ethyl 3-bromo-1-(2-oxopropyl)-1H-indene-2-carboxylate (CID 51356788) is ethyl 3-bromo-1-(2-oxopropyl)-1H-indene-2-carboxylate.
What is the SMILES notation for ethyl 3-bromo-1-(2-oxopropyl)-1H-indene-2-carboxylate?
The canonical SMILES for ethyl 3-bromo-1-(2-oxopropyl)-1H-indene-2-carboxylate is CCOC(=O)C1=C(Br)c2ccccc2C1CC(C)=O.
What is the InChIKey of ethyl 3-bromo-1-(2-oxopropyl)-1H-indene-2-carboxylate?
The InChIKey is YYZCPJFPABDOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO3/c1-3-19-15(18)13-12(8-9(2)17)10-6-4-5-7-11(10)14(13)16/h4-7,12H,3,8H2,1-2H3.
What are the key properties of ethyl 3-bromo-1-(2-oxopropyl)-1H-indene-2-carboxylate?
ethyl 3-bromo-1-(2-oxopropyl)-1H-indene-2-carboxylate has a molecular weight of 323.19 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-1-(2-oxopropyl)-1H-indene-2-carboxylate is sourced from PubChem (CID 51356788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).