dimethyl 3-benzoylindolizine-1,2-dicarboxylate

C19H15NO5 — CID 820872

IUPACdimethyl 3-benzoylindolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2ccccn2c1C(=O)c1ccccc1
InChIInChI=1S/C19H15NO5/c1-24-18(22)14-13-10-6-7-11-20(13)16(15(14)19(23)25-2)17(21)12-8-4-3-5-9-12/h3-11H,1-2H3
InChIKeyNYCCPNYGJLLDBX-UHFFFAOYSA-N
MW337.33 g/mol
LogP2.74
Rot. Bonds4

About dimethyl 3-benzoylindolizine-1,2-dicarboxylate

dimethyl 3-benzoylindolizine-1,2-dicarboxylate (PubChem CID 820872) has the molecular formula C19H15NO5 and a molecular weight of 337.33 g/mol. Its IUPAC name is dimethyl 3-benzoylindolizine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-benzoylindolizine-1,2-dicarboxylate
PubChem CID820872
Molecular FormulaC19H15NO5
Molecular Weight337.33 g/mol
Exact Mass337.10
IUPAC Namedimethyl 3-benzoylindolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2ccccn2c1C(=O)c1ccccc1
InChIInChI=1S/C19H15NO5/c1-24-18(22)14-13-10-6-7-11-20(13)16(15(14)19(23)25-2)17(21)12-8-4-3-5-9-12/h3-11H,1-2H3
InChIKeyNYCCPNYGJLLDBX-UHFFFAOYSA-N
XLogP2.74
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-benzoylindolizine-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-benzoylindolizine-1,2-dicarboxylate (CID 820872) is dimethyl 3-benzoylindolizine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-benzoylindolizine-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-benzoylindolizine-1,2-dicarboxylate is COC(=O)c1c(C(=O)OC)c2ccccn2c1C(=O)c1ccccc1.
What is the InChIKey of dimethyl 3-benzoylindolizine-1,2-dicarboxylate?
The InChIKey is NYCCPNYGJLLDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO5/c1-24-18(22)14-13-10-6-7-11-20(13)16(15(14)19(23)25-2)17(21)12-8-4-3-5-9-12/h3-11H,1-2H3.
What are the key properties of dimethyl 3-benzoylindolizine-1,2-dicarboxylate?
dimethyl 3-benzoylindolizine-1,2-dicarboxylate has a molecular weight of 337.33 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-benzoylindolizine-1,2-dicarboxylate is sourced from PubChem (CID 820872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).