1-[1-(2-methylsulfonylphenyl)-7-phenoxyindolizin-3-yl]ethanone

C23H19NO4S — CID 70680609

IUPAC1-[1-(2-methylsulfonylphenyl)-7-phenoxyindolizin-3-yl]ethanone
SMILESCC(=O)c1cc(-c2ccccc2S(C)(=O)=O)c2cc(Oc3ccccc3)ccn12
InChIInChI=1S/C23H19NO4S/c1-16(25)21-15-20(19-10-6-7-11-23(19)29(2,26)27)22-14-18(12-13-24(21)22)28-17-8-4-3-5-9-17/h3-15H,1-2H3
InChIKeyDNOOBVIUDXIJGO-UHFFFAOYSA-N
MW405.48 g/mol
LogP5.00
Rot. Bonds5

About 1-[1-(2-methylsulfonylphenyl)-7-phenoxyindolizin-3-yl]ethanone

1-[1-(2-methylsulfonylphenyl)-7-phenoxyindolizin-3-yl]ethanone (PubChem CID 70680609) has the molecular formula C23H19NO4S and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-[1-(2-methylsulfonylphenyl)-7-phenoxyindolizin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2-methylsulfonylphenyl)-7-phenoxyindolizin-3-yl]ethanone
PubChem CID70680609
Molecular FormulaC23H19NO4S
Molecular Weight405.48 g/mol
Exact Mass405.10
IUPAC Name1-[1-(2-methylsulfonylphenyl)-7-phenoxyindolizin-3-yl]ethanone
SMILESCC(=O)c1cc(-c2ccccc2S(C)(=O)=O)c2cc(Oc3ccccc3)ccn12
InChIInChI=1S/C23H19NO4S/c1-16(25)21-15-20(19-10-6-7-11-23(19)29(2,26)27)22-14-18(12-13-24(21)22)28-17-8-4-3-5-9-17/h3-15H,1-2H3
InChIKeyDNOOBVIUDXIJGO-UHFFFAOYSA-N
XLogP5.00
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.48
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylsulfonylphenyl)-7-phenoxyindolizin-3-yl]ethanone?
The IUPAC name of 1-[1-(2-methylsulfonylphenyl)-7-phenoxyindolizin-3-yl]ethanone (CID 70680609) is 1-[1-(2-methylsulfonylphenyl)-7-phenoxyindolizin-3-yl]ethanone.
What is the SMILES notation for 1-[1-(2-methylsulfonylphenyl)-7-phenoxyindolizin-3-yl]ethanone?
The canonical SMILES for 1-[1-(2-methylsulfonylphenyl)-7-phenoxyindolizin-3-yl]ethanone is CC(=O)c1cc(-c2ccccc2S(C)(=O)=O)c2cc(Oc3ccccc3)ccn12.
What is the InChIKey of 1-[1-(2-methylsulfonylphenyl)-7-phenoxyindolizin-3-yl]ethanone?
The InChIKey is DNOOBVIUDXIJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4S/c1-16(25)21-15-20(19-10-6-7-11-23(19)29(2,26)27)22-14-18(12-13-24(21)22)28-17-8-4-3-5-9-17/h3-15H,1-2H3.
What are the key properties of 1-[1-(2-methylsulfonylphenyl)-7-phenoxyindolizin-3-yl]ethanone?
1-[1-(2-methylsulfonylphenyl)-7-phenoxyindolizin-3-yl]ethanone has a molecular weight of 405.48 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylsulfonylphenyl)-7-phenoxyindolizin-3-yl]ethanone is sourced from PubChem (CID 70680609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).