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

C23H25NO6S — CID 56833840

IUPAC2-hydroxyethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
SMILESCOc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCO)c2C)cc1
InChIInChI=1S/C23H25NO6S/c1-16-18(15-23(26)30-13-12-25)14-22(17-4-10-21(11-5-17)31(3,27)28)24(16)19-6-8-20(29-2)9-7-19/h4-11,14,25H,12-13,15H2,1-3H3
InChIKeyUMPZJQTXLJMIRY-UHFFFAOYSA-N
MW443.52 g/mol
LogP2.94
Rot. Bonds8

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

2-hydroxyethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate (PubChem CID 56833840) has the molecular formula C23H25NO6S and a molecular weight of 443.52 g/mol. Its IUPAC name is 2-hydroxyethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate.

Molecular Properties

Compound Name2-hydroxyethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
PubChem CID56833840
Molecular FormulaC23H25NO6S
Molecular Weight443.52 g/mol
Exact Mass443.14
IUPAC Name2-hydroxyethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
SMILESCOc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCO)c2C)cc1
InChIInChI=1S/C23H25NO6S/c1-16-18(15-23(26)30-13-12-25)14-22(17-4-10-21(11-5-17)31(3,27)28)24(16)19-6-8-20(29-2)9-7-19/h4-11,14,25H,12-13,15H2,1-3H3
InChIKeyUMPZJQTXLJMIRY-UHFFFAOYSA-N
XLogP2.94
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 52.94
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 2-hydroxyethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The IUPAC name of 2-hydroxyethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate (CID 56833840) is 2-hydroxyethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate.
What is the SMILES notation for 2-hydroxyethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The canonical SMILES for 2-hydroxyethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate is COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCO)c2C)cc1.
What is the InChIKey of 2-hydroxyethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The InChIKey is UMPZJQTXLJMIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6S/c1-16-18(15-23(26)30-13-12-25)14-22(17-4-10-21(11-5-17)31(3,27)28)24(16)19-6-8-20(29-2)9-7-19/h4-11,14,25H,12-13,15H2,1-3H3.
What are the key properties of 2-hydroxyethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
2-hydroxyethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate has a molecular weight of 443.52 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate is sourced from PubChem (CID 56833840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).