2-(3-benzoyl-2-ethyl-7-methoxyindolizin-1-yl)-2-oxoacetyl chloride

C20H16ClNO4 — CID 10666817

IUPAC2-(3-benzoyl-2-ethyl-7-methoxyindolizin-1-yl)-2-oxoacetyl chloride
SMILESCCc1c(C(=O)C(=O)Cl)c2cc(OC)ccn2c1C(=O)c1ccccc1
InChIInChI=1S/C20H16ClNO4/c1-3-14-16(19(24)20(21)25)15-11-13(26-2)9-10-22(15)17(14)18(23)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3
InChIKeyYKUYMUAJLHCPAY-UHFFFAOYSA-N
MW369.80 g/mol
LogP3.69
Rot. Bonds6

About 2-(3-benzoyl-2-ethyl-7-methoxyindolizin-1-yl)-2-oxoacetyl chloride

2-(3-benzoyl-2-ethyl-7-methoxyindolizin-1-yl)-2-oxoacetyl chloride (PubChem CID 10666817) has the molecular formula C20H16ClNO4 and a molecular weight of 369.80 g/mol. Its IUPAC name is 2-(3-benzoyl-2-ethyl-7-methoxyindolizin-1-yl)-2-oxoacetyl chloride.

Molecular Properties

Compound Name2-(3-benzoyl-2-ethyl-7-methoxyindolizin-1-yl)-2-oxoacetyl chloride
PubChem CID10666817
Molecular FormulaC20H16ClNO4
Molecular Weight369.80 g/mol
Exact Mass369.08
IUPAC Name2-(3-benzoyl-2-ethyl-7-methoxyindolizin-1-yl)-2-oxoacetyl chloride
SMILESCCc1c(C(=O)C(=O)Cl)c2cc(OC)ccn2c1C(=O)c1ccccc1
InChIInChI=1S/C20H16ClNO4/c1-3-14-16(19(24)20(21)25)15-11-13(26-2)9-10-22(15)17(14)18(23)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3
InChIKeyYKUYMUAJLHCPAY-UHFFFAOYSA-N
XLogP3.69
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzoyl-2-ethyl-7-methoxyindolizin-1-yl)-2-oxoacetyl chloride?
The IUPAC name of 2-(3-benzoyl-2-ethyl-7-methoxyindolizin-1-yl)-2-oxoacetyl chloride (CID 10666817) is 2-(3-benzoyl-2-ethyl-7-methoxyindolizin-1-yl)-2-oxoacetyl chloride.
What is the SMILES notation for 2-(3-benzoyl-2-ethyl-7-methoxyindolizin-1-yl)-2-oxoacetyl chloride?
The canonical SMILES for 2-(3-benzoyl-2-ethyl-7-methoxyindolizin-1-yl)-2-oxoacetyl chloride is CCc1c(C(=O)C(=O)Cl)c2cc(OC)ccn2c1C(=O)c1ccccc1.
What is the InChIKey of 2-(3-benzoyl-2-ethyl-7-methoxyindolizin-1-yl)-2-oxoacetyl chloride?
The InChIKey is YKUYMUAJLHCPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO4/c1-3-14-16(19(24)20(21)25)15-11-13(26-2)9-10-22(15)17(14)18(23)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3.
What are the key properties of 2-(3-benzoyl-2-ethyl-7-methoxyindolizin-1-yl)-2-oxoacetyl chloride?
2-(3-benzoyl-2-ethyl-7-methoxyindolizin-1-yl)-2-oxoacetyl chloride has a molecular weight of 369.80 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzoyl-2-ethyl-7-methoxyindolizin-1-yl)-2-oxoacetyl chloride is sourced from PubChem (CID 10666817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).