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

C23H25NO6S — CID 44569068

IUPACethyl (2R)-2-hydroxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
SMILESCCOC(=O)[C@H](O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C
InChIInChI=1S/C23H25NO6S/c1-5-30-23(26)22(25)20-14-21(16-6-12-19(13-7-16)31(4,27)28)24(15(20)2)17-8-10-18(29-3)11-9-17/h6-14,22,25H,5H2,1-4H3/t22-/m1/s1
InChIKeySYMLRSRHBJWTTH-JOCHJYFZSA-N
MW443.52 g/mol
LogP3.46
Rot. Bonds7

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

ethyl (2R)-2-hydroxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate (PubChem CID 44569068) has the molecular formula C23H25NO6S and a molecular weight of 443.52 g/mol. Its IUPAC name is ethyl (2R)-2-hydroxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate.

Molecular Properties

Compound Nameethyl (2R)-2-hydroxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
PubChem CID44569068
Molecular FormulaC23H25NO6S
Molecular Weight443.52 g/mol
Exact Mass443.14
IUPAC Nameethyl (2R)-2-hydroxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
SMILESCCOC(=O)[C@H](O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C
InChIInChI=1S/C23H25NO6S/c1-5-30-23(26)22(25)20-14-21(16-6-12-19(13-7-16)31(4,27)28)24(15(20)2)17-8-10-18(29-3)11-9-17/h6-14,22,25H,5H2,1-4H3/t22-/m1/s1
InChIKeySYMLRSRHBJWTTH-JOCHJYFZSA-N
XLogP3.46
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (2R)-2-hydroxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The IUPAC name of ethyl (2R)-2-hydroxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate (CID 44569068) is ethyl (2R)-2-hydroxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate.
What is the SMILES notation for ethyl (2R)-2-hydroxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The canonical SMILES for ethyl (2R)-2-hydroxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate is CCOC(=O)[C@H](O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C.
What is the InChIKey of ethyl (2R)-2-hydroxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The InChIKey is SYMLRSRHBJWTTH-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H25NO6S/c1-5-30-23(26)22(25)20-14-21(16-6-12-19(13-7-16)31(4,27)28)24(15(20)2)17-8-10-18(29-3)11-9-17/h6-14,22,25H,5H2,1-4H3/t22-/m1/s1.
What are the key properties of ethyl (2R)-2-hydroxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
ethyl (2R)-2-hydroxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate has a molecular weight of 443.52 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-hydroxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate is sourced from PubChem (CID 44569068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).