1-[1-(6-chloro-2-pyridinyl)-7-propoxyindolizin-3-yl]ethanone

C18H17ClN2O2 — CID 127040780

IUPAC1-[1-(6-chloro-2-pyridinyl)-7-propoxyindolizin-3-yl]ethanone
SMILESCCCOc1ccn2c(C(C)=O)cc(-c3cccc(Cl)n3)c2c1
InChIInChI=1S/C18H17ClN2O2/c1-3-9-23-13-7-8-21-16(12(2)22)11-14(17(21)10-13)15-5-4-6-18(19)20-15/h4-8,10-11H,3,9H2,1-2H3
InChIKeyAWFRPRJPILIDPV-UHFFFAOYSA-N
MW328.80 g/mol
LogP4.65
Rot. Bonds5

About 1-[1-(6-chloro-2-pyridinyl)-7-propoxyindolizin-3-yl]ethanone

1-[1-(6-chloro-2-pyridinyl)-7-propoxyindolizin-3-yl]ethanone (PubChem CID 127040780) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 1-[1-(6-chloro-2-pyridinyl)-7-propoxyindolizin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(6-chloro-2-pyridinyl)-7-propoxyindolizin-3-yl]ethanone
PubChem CID127040780
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name1-[1-(6-chloro-2-pyridinyl)-7-propoxyindolizin-3-yl]ethanone
SMILESCCCOc1ccn2c(C(C)=O)cc(-c3cccc(Cl)n3)c2c1
InChIInChI=1S/C18H17ClN2O2/c1-3-9-23-13-7-8-21-16(12(2)22)11-14(17(21)10-13)15-5-4-6-18(19)20-15/h4-8,10-11H,3,9H2,1-2H3
InChIKeyAWFRPRJPILIDPV-UHFFFAOYSA-N
XLogP4.65
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-chloro-2-pyridinyl)-7-propoxyindolizin-3-yl]ethanone?
The IUPAC name of 1-[1-(6-chloro-2-pyridinyl)-7-propoxyindolizin-3-yl]ethanone (CID 127040780) is 1-[1-(6-chloro-2-pyridinyl)-7-propoxyindolizin-3-yl]ethanone.
What is the SMILES notation for 1-[1-(6-chloro-2-pyridinyl)-7-propoxyindolizin-3-yl]ethanone?
The canonical SMILES for 1-[1-(6-chloro-2-pyridinyl)-7-propoxyindolizin-3-yl]ethanone is CCCOc1ccn2c(C(C)=O)cc(-c3cccc(Cl)n3)c2c1.
What is the InChIKey of 1-[1-(6-chloro-2-pyridinyl)-7-propoxyindolizin-3-yl]ethanone?
The InChIKey is AWFRPRJPILIDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c1-3-9-23-13-7-8-21-16(12(2)22)11-14(17(21)10-13)15-5-4-6-18(19)20-15/h4-8,10-11H,3,9H2,1-2H3.
What are the key properties of 1-[1-(6-chloro-2-pyridinyl)-7-propoxyindolizin-3-yl]ethanone?
1-[1-(6-chloro-2-pyridinyl)-7-propoxyindolizin-3-yl]ethanone has a molecular weight of 328.80 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-chloro-2-pyridinyl)-7-propoxyindolizin-3-yl]ethanone is sourced from PubChem (CID 127040780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).