2-chloro-1-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethanone

C18H13ClFNO2 — CID 2432596

IUPAC2-chloro-1-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethanone
SMILESCc1c(C(=O)CCl)c2ccccn2c1C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H13ClFNO2/c1-11-16(15(22)10-19)14-4-2-3-9-21(14)17(11)18(23)12-5-7-13(20)8-6-12/h2-9H,10H2,1H3
InChIKeyYYAXBTAUFRRRPP-UHFFFAOYSA-N
MW329.76 g/mol
LogP4.04
Rot. Bonds4

About 2-chloro-1-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethanone

2-chloro-1-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethanone (PubChem CID 2432596) has the molecular formula C18H13ClFNO2 and a molecular weight of 329.76 g/mol. Its IUPAC name is 2-chloro-1-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethanone
PubChem CID2432596
Molecular FormulaC18H13ClFNO2
Molecular Weight329.76 g/mol
Exact Mass329.06
IUPAC Name2-chloro-1-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethanone
SMILESCc1c(C(=O)CCl)c2ccccn2c1C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H13ClFNO2/c1-11-16(15(22)10-19)14-4-2-3-9-21(14)17(11)18(23)12-5-7-13(20)8-6-12/h2-9H,10H2,1H3
InChIKeyYYAXBTAUFRRRPP-UHFFFAOYSA-N
XLogP4.04
TPSA38.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.76
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethanone (CID 2432596) is 2-chloro-1-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethanone is Cc1c(C(=O)CCl)c2ccccn2c1C(=O)c1ccc(F)cc1.
What is the InChIKey of 2-chloro-1-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethanone?
The InChIKey is YYAXBTAUFRRRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNO2/c1-11-16(15(22)10-19)14-4-2-3-9-21(14)17(11)18(23)12-5-7-13(20)8-6-12/h2-9H,10H2,1H3.
What are the key properties of 2-chloro-1-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethanone?
2-chloro-1-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethanone has a molecular weight of 329.76 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethanone is sourced from PubChem (CID 2432596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).