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

C23H25NO5S — CID 23634644

IUPACethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
SMILESCCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C
InChIInChI=1S/C23H25NO5S/c1-5-29-23(25)15-18-14-22(17-6-12-21(13-7-17)30(4,26)27)24(16(18)2)19-8-10-20(28-3)11-9-19/h6-14H,5,15H2,1-4H3
InChIKeyMAGCWJGJMQCZAE-UHFFFAOYSA-N
MW427.52 g/mol
LogP3.97
Rot. Bonds7

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

ethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate (PubChem CID 23634644) has the molecular formula C23H25NO5S and a molecular weight of 427.52 g/mol. Its IUPAC name is ethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
PubChem CID23634644
Molecular FormulaC23H25NO5S
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC Nameethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
SMILESCCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C
InChIInChI=1S/C23H25NO5S/c1-5-29-23(25)15-18-14-22(17-6-12-21(13-7-17)30(4,26)27)24(16(18)2)19-8-10-20(28-3)11-9-19/h6-14H,5,15H2,1-4H3
InChIKeyMAGCWJGJMQCZAE-UHFFFAOYSA-N
XLogP3.97
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The IUPAC name of ethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate (CID 23634644) is ethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate is CCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C.
What is the InChIKey of ethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The InChIKey is MAGCWJGJMQCZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5S/c1-5-29-23(25)15-18-14-22(17-6-12-21(13-7-17)30(4,26)27)24(16(18)2)19-8-10-20(28-3)11-9-19/h6-14H,5,15H2,1-4H3.
What are the key properties of ethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
ethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate has a molecular weight of 427.52 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate is sourced from PubChem (CID 23634644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).