ethyl 6-[(3-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate

C18H18BrNO3 — CID 78425908

IUPACethyl 6-[(3-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
SMILESCCOC(=O)c1cc(Cc2cccc(Br)c2)c(=O)n2c1CCC2
InChIInChI=1S/C18H18BrNO3/c1-2-23-18(22)15-11-13(9-12-5-3-6-14(19)10-12)17(21)20-8-4-7-16(15)20/h3,5-6,10-11H,2,4,7-9H2,1H3
InChIKeyYXFXJWSIDKPURA-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.32
Rot. Bonds4

About ethyl 6-[(3-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate

ethyl 6-[(3-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate (PubChem CID 78425908) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is ethyl 6-[(3-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
PubChem CID78425908
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Nameethyl 6-[(3-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
SMILESCCOC(=O)c1cc(Cc2cccc(Br)c2)c(=O)n2c1CCC2
InChIInChI=1S/C18H18BrNO3/c1-2-23-18(22)15-11-13(9-12-5-3-6-14(19)10-12)17(21)20-8-4-7-16(15)20/h3,5-6,10-11H,2,4,7-9H2,1H3
InChIKeyYXFXJWSIDKPURA-UHFFFAOYSA-N
XLogP3.32
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate?
The IUPAC name of ethyl 6-[(3-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate (CID 78425908) is ethyl 6-[(3-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate.
What is the SMILES notation for ethyl 6-[(3-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate?
The canonical SMILES for ethyl 6-[(3-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate is CCOC(=O)c1cc(Cc2cccc(Br)c2)c(=O)n2c1CCC2.
What is the InChIKey of ethyl 6-[(3-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate?
The InChIKey is YXFXJWSIDKPURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3/c1-2-23-18(22)15-11-13(9-12-5-3-6-14(19)10-12)17(21)20-8-4-7-16(15)20/h3,5-6,10-11H,2,4,7-9H2,1H3.
What are the key properties of ethyl 6-[(3-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate?
ethyl 6-[(3-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate has a molecular weight of 376.25 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate is sourced from PubChem (CID 78425908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).