methyl 2-(1-benzoyl-2-methylindolizin-3-yl)-2-oxoacetate

C19H15NO4 — CID 69122341

IUPACmethyl 2-(1-benzoyl-2-methylindolizin-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1c(C)c(C(=O)c2ccccc2)c2ccccn12
InChIInChI=1S/C19H15NO4/c1-12-15(17(21)13-8-4-3-5-9-13)14-10-6-7-11-20(14)16(12)18(22)19(23)24-2/h3-11H,1-2H3
InChIKeyURBAFKAGKQHJPP-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.83
Rot. Bonds4

About methyl 2-(1-benzoyl-2-methylindolizin-3-yl)-2-oxoacetate

methyl 2-(1-benzoyl-2-methylindolizin-3-yl)-2-oxoacetate (PubChem CID 69122341) has the molecular formula C19H15NO4 and a molecular weight of 321.33 g/mol. Its IUPAC name is methyl 2-(1-benzoyl-2-methylindolizin-3-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(1-benzoyl-2-methylindolizin-3-yl)-2-oxoacetate
PubChem CID69122341
Molecular FormulaC19H15NO4
Molecular Weight321.33 g/mol
Exact Mass321.10
IUPAC Namemethyl 2-(1-benzoyl-2-methylindolizin-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1c(C)c(C(=O)c2ccccc2)c2ccccn12
InChIInChI=1S/C19H15NO4/c1-12-15(17(21)13-8-4-3-5-9-13)14-10-6-7-11-20(14)16(12)18(22)19(23)24-2/h3-11H,1-2H3
InChIKeyURBAFKAGKQHJPP-UHFFFAOYSA-N
XLogP2.83
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-benzoyl-2-methylindolizin-3-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(1-benzoyl-2-methylindolizin-3-yl)-2-oxoacetate (CID 69122341) is methyl 2-(1-benzoyl-2-methylindolizin-3-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(1-benzoyl-2-methylindolizin-3-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(1-benzoyl-2-methylindolizin-3-yl)-2-oxoacetate is COC(=O)C(=O)c1c(C)c(C(=O)c2ccccc2)c2ccccn12.
What is the InChIKey of methyl 2-(1-benzoyl-2-methylindolizin-3-yl)-2-oxoacetate?
The InChIKey is URBAFKAGKQHJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4/c1-12-15(17(21)13-8-4-3-5-9-13)14-10-6-7-11-20(14)16(12)18(22)19(23)24-2/h3-11H,1-2H3.
What are the key properties of methyl 2-(1-benzoyl-2-methylindolizin-3-yl)-2-oxoacetate?
methyl 2-(1-benzoyl-2-methylindolizin-3-yl)-2-oxoacetate has a molecular weight of 321.33 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-benzoyl-2-methylindolizin-3-yl)-2-oxoacetate is sourced from PubChem (CID 69122341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).