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

C18H17NO4S — CID 127026591

IUPAC1-[7-methoxy-1-(2-methylsulfonylphenyl)indolizin-3-yl]ethanone
SMILESCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIInChI=1S/C18H17NO4S/c1-12(20)16-11-15(17-10-13(23-2)8-9-19(16)17)14-6-4-5-7-18(14)24(3,21)22/h4-11H,1-3H3
InChIKeyXEDBHRINPFDNQZ-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.22
Rot. Bonds4

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

1-[7-methoxy-1-(2-methylsulfonylphenyl)indolizin-3-yl]ethanone (PubChem CID 127026591) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is 1-[7-methoxy-1-(2-methylsulfonylphenyl)indolizin-3-yl]ethanone.

Molecular Properties

Compound Name1-[7-methoxy-1-(2-methylsulfonylphenyl)indolizin-3-yl]ethanone
PubChem CID127026591
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name1-[7-methoxy-1-(2-methylsulfonylphenyl)indolizin-3-yl]ethanone
SMILESCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIInChI=1S/C18H17NO4S/c1-12(20)16-11-15(17-10-13(23-2)8-9-19(16)17)14-6-4-5-7-18(14)24(3,21)22/h4-11H,1-3H3
InChIKeyXEDBHRINPFDNQZ-UHFFFAOYSA-N
XLogP3.22
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[7-methoxy-1-(2-methylsulfonylphenyl)indolizin-3-yl]ethanone?
The IUPAC name of 1-[7-methoxy-1-(2-methylsulfonylphenyl)indolizin-3-yl]ethanone (CID 127026591) is 1-[7-methoxy-1-(2-methylsulfonylphenyl)indolizin-3-yl]ethanone.
What is the SMILES notation for 1-[7-methoxy-1-(2-methylsulfonylphenyl)indolizin-3-yl]ethanone?
The canonical SMILES for 1-[7-methoxy-1-(2-methylsulfonylphenyl)indolizin-3-yl]ethanone is COc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1.
What is the InChIKey of 1-[7-methoxy-1-(2-methylsulfonylphenyl)indolizin-3-yl]ethanone?
The InChIKey is XEDBHRINPFDNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-12(20)16-11-15(17-10-13(23-2)8-9-19(16)17)14-6-4-5-7-18(14)24(3,21)22/h4-11H,1-3H3.
What are the key properties of 1-[7-methoxy-1-(2-methylsulfonylphenyl)indolizin-3-yl]ethanone?
1-[7-methoxy-1-(2-methylsulfonylphenyl)indolizin-3-yl]ethanone has a molecular weight of 343.40 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-methoxy-1-(2-methylsulfonylphenyl)indolizin-3-yl]ethanone is sourced from PubChem (CID 127026591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).