dimethyl 3-acetylindolizine-1,2-dicarboxylate

C14H13NO5 — CID 3686610

IUPACdimethyl 3-acetylindolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2ccccn2c1C(C)=O
InChIInChI=1S/C14H13NO5/c1-8(16)12-11(14(18)20-3)10(13(17)19-2)9-6-4-5-7-15(9)12/h4-7H,1-3H3
InChIKeyRAJOKOQGPHWNBH-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.72
Rot. Bonds3

About dimethyl 3-acetylindolizine-1,2-dicarboxylate

dimethyl 3-acetylindolizine-1,2-dicarboxylate (PubChem CID 3686610) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is dimethyl 3-acetylindolizine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-acetylindolizine-1,2-dicarboxylate
PubChem CID3686610
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Namedimethyl 3-acetylindolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2ccccn2c1C(C)=O
InChIInChI=1S/C14H13NO5/c1-8(16)12-11(14(18)20-3)10(13(17)19-2)9-6-4-5-7-15(9)12/h4-7H,1-3H3
InChIKeyRAJOKOQGPHWNBH-UHFFFAOYSA-N
XLogP1.72
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl 3-acetylindolizine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-acetylindolizine-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-acetylindolizine-1,2-dicarboxylate (CID 3686610) is dimethyl 3-acetylindolizine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-acetylindolizine-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-acetylindolizine-1,2-dicarboxylate is COC(=O)c1c(C(=O)OC)c2ccccn2c1C(C)=O.
What is the InChIKey of dimethyl 3-acetylindolizine-1,2-dicarboxylate?
The InChIKey is RAJOKOQGPHWNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c1-8(16)12-11(14(18)20-3)10(13(17)19-2)9-6-4-5-7-15(9)12/h4-7H,1-3H3.
What are the key properties of dimethyl 3-acetylindolizine-1,2-dicarboxylate?
dimethyl 3-acetylindolizine-1,2-dicarboxylate has a molecular weight of 275.26 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-acetylindolizine-1,2-dicarboxylate is sourced from PubChem (CID 3686610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).