ethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate

C22H22FNO4S — CID 23634884

IUPACethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
SMILESCCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C22H22FNO4S/c1-4-28-22(25)13-17-12-21(16-8-10-20(11-9-16)29(3,26)27)24(15(17)2)19-7-5-6-18(23)14-19/h5-12,14H,4,13H2,1-3H3
InChIKeyUVNMAAHEMZZIAX-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.10
Rot. Bonds6

About ethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate

ethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate (PubChem CID 23634884) has the molecular formula C22H22FNO4S and a molecular weight of 415.49 g/mol. Its IUPAC name is ethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
PubChem CID23634884
Molecular FormulaC22H22FNO4S
Molecular Weight415.49 g/mol
Exact Mass415.13
IUPAC Nameethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
SMILESCCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C22H22FNO4S/c1-4-28-22(25)13-17-12-21(16-8-10-20(11-9-16)29(3,26)27)24(15(17)2)19-7-5-6-18(23)14-19/h5-12,14H,4,13H2,1-3H3
InChIKeyUVNMAAHEMZZIAX-UHFFFAOYSA-N
XLogP4.10
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The IUPAC name of ethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate (CID 23634884) is ethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate is CCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C.
What is the InChIKey of ethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The InChIKey is UVNMAAHEMZZIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO4S/c1-4-28-22(25)13-17-12-21(16-8-10-20(11-9-16)29(3,26)27)24(15(17)2)19-7-5-6-18(23)14-19/h5-12,14H,4,13H2,1-3H3.
What are the key properties of ethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
ethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate has a molecular weight of 415.49 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate is sourced from PubChem (CID 23634884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).