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

C20H21NO4S — CID 73010930

IUPAC1-[1-(2-methylsulfonylphenyl)-7-propoxyindolizin-3-yl]ethanone
SMILESCCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIInChI=1S/C20H21NO4S/c1-4-11-25-15-9-10-21-18(14(2)22)13-17(19(21)12-15)16-7-5-6-8-20(16)26(3,23)24/h5-10,12-13H,4,11H2,1-3H3
InChIKeyKHWCPNJRJCNVRI-UHFFFAOYSA-N
MW371.46 g/mol
LogP4.00
Rot. Bonds6

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

1-[1-(2-methylsulfonylphenyl)-7-propoxyindolizin-3-yl]ethanone (PubChem CID 73010930) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-[1-(2-methylsulfonylphenyl)-7-propoxyindolizin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2-methylsulfonylphenyl)-7-propoxyindolizin-3-yl]ethanone
PubChem CID73010930
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name1-[1-(2-methylsulfonylphenyl)-7-propoxyindolizin-3-yl]ethanone
SMILESCCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIInChI=1S/C20H21NO4S/c1-4-11-25-15-9-10-21-18(14(2)22)13-17(19(21)12-15)16-7-5-6-8-20(16)26(3,23)24/h5-10,12-13H,4,11H2,1-3H3
InChIKeyKHWCPNJRJCNVRI-UHFFFAOYSA-N
XLogP4.00
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.00
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-propoxyindolizin-3-yl]ethanone?
The IUPAC name of 1-[1-(2-methylsulfonylphenyl)-7-propoxyindolizin-3-yl]ethanone (CID 73010930) is 1-[1-(2-methylsulfonylphenyl)-7-propoxyindolizin-3-yl]ethanone.
What is the SMILES notation for 1-[1-(2-methylsulfonylphenyl)-7-propoxyindolizin-3-yl]ethanone?
The canonical SMILES for 1-[1-(2-methylsulfonylphenyl)-7-propoxyindolizin-3-yl]ethanone is CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1.
What is the InChIKey of 1-[1-(2-methylsulfonylphenyl)-7-propoxyindolizin-3-yl]ethanone?
The InChIKey is KHWCPNJRJCNVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-4-11-25-15-9-10-21-18(14(2)22)13-17(19(21)12-15)16-7-5-6-8-20(16)26(3,23)24/h5-10,12-13H,4,11H2,1-3H3.
What are the key properties of 1-[1-(2-methylsulfonylphenyl)-7-propoxyindolizin-3-yl]ethanone?
1-[1-(2-methylsulfonylphenyl)-7-propoxyindolizin-3-yl]ethanone has a molecular weight of 371.46 g/mol, XLogP of 4.00, 6 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-propoxyindolizin-3-yl]ethanone is sourced from PubChem (CID 73010930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).