diethyl 3-benzoylindolizine-1,2-dicarboxylate

C21H19NO5 — CID 53305558

IUPACdiethyl 3-benzoylindolizine-1,2-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2ccccn2c1C(=O)c1ccccc1
InChIInChI=1S/C21H19NO5/c1-3-26-20(24)16-15-12-8-9-13-22(15)18(17(16)21(25)27-4-2)19(23)14-10-6-5-7-11-14/h5-13H,3-4H2,1-2H3
InChIKeyYBMZBQJBBHDGOQ-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.52
Rot. Bonds6

About diethyl 3-benzoylindolizine-1,2-dicarboxylate

diethyl 3-benzoylindolizine-1,2-dicarboxylate (PubChem CID 53305558) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is diethyl 3-benzoylindolizine-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-benzoylindolizine-1,2-dicarboxylate
PubChem CID53305558
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Namediethyl 3-benzoylindolizine-1,2-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2ccccn2c1C(=O)c1ccccc1
InChIInChI=1S/C21H19NO5/c1-3-26-20(24)16-15-12-8-9-13-22(15)18(17(16)21(25)27-4-2)19(23)14-10-6-5-7-11-14/h5-13H,3-4H2,1-2H3
InChIKeyYBMZBQJBBHDGOQ-UHFFFAOYSA-N
XLogP3.52
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-benzoylindolizine-1,2-dicarboxylate?
The IUPAC name of diethyl 3-benzoylindolizine-1,2-dicarboxylate (CID 53305558) is diethyl 3-benzoylindolizine-1,2-dicarboxylate.
What is the SMILES notation for diethyl 3-benzoylindolizine-1,2-dicarboxylate?
The canonical SMILES for diethyl 3-benzoylindolizine-1,2-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)c2ccccn2c1C(=O)c1ccccc1.
What is the InChIKey of diethyl 3-benzoylindolizine-1,2-dicarboxylate?
The InChIKey is YBMZBQJBBHDGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-3-26-20(24)16-15-12-8-9-13-22(15)18(17(16)21(25)27-4-2)19(23)14-10-6-5-7-11-14/h5-13H,3-4H2,1-2H3.
What are the key properties of diethyl 3-benzoylindolizine-1,2-dicarboxylate?
diethyl 3-benzoylindolizine-1,2-dicarboxylate has a molecular weight of 365.39 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-benzoylindolizine-1,2-dicarboxylate is sourced from PubChem (CID 53305558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).