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

C22H23NO5S — CID 44569025

IUPACethyl 2-hydroxy-2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate
SMILESCCOC(=O)C(O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIInChI=1S/C22H23NO5S/c1-4-28-22(25)21(24)19-14-20(16-10-12-18(13-11-16)29(3,26)27)23(15(19)2)17-8-6-5-7-9-17/h5-14,21,24H,4H2,1-3H3
InChIKeyDSEATYLBKDNYNP-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.45
Rot. Bonds6

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

ethyl 2-hydroxy-2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate (PubChem CID 44569025) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate
PubChem CID44569025
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Nameethyl 2-hydroxy-2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate
SMILESCCOC(=O)C(O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIInChI=1S/C22H23NO5S/c1-4-28-22(25)21(24)19-14-20(16-10-12-18(13-11-16)29(3,26)27)23(15(19)2)17-8-6-5-7-9-17/h5-14,21,24H,4H2,1-3H3
InChIKeyDSEATYLBKDNYNP-UHFFFAOYSA-N
XLogP3.45
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.45
H-Bond Donors ≤ 51
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-hydroxy-2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate?
The IUPAC name of ethyl 2-hydroxy-2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate (CID 44569025) is ethyl 2-hydroxy-2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate.
What is the SMILES notation for ethyl 2-hydroxy-2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate?
The canonical SMILES for ethyl 2-hydroxy-2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate is CCOC(=O)C(O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C.
What is the InChIKey of ethyl 2-hydroxy-2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate?
The InChIKey is DSEATYLBKDNYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-4-28-22(25)21(24)19-14-20(16-10-12-18(13-11-16)29(3,26)27)23(15(19)2)17-8-6-5-7-9-17/h5-14,21,24H,4H2,1-3H3.
What are the key properties of ethyl 2-hydroxy-2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate?
ethyl 2-hydroxy-2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate has a molecular weight of 413.50 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate is sourced from PubChem (CID 44569025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).