propan-2-yl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate

C24H25NO6S — CID 44818458

IUPACpropan-2-yl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate
SMILESCOc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(C(=O)C(=O)OC(C)C)c2C)cc1
InChIInChI=1S/C24H25NO6S/c1-15(2)31-24(27)23(26)21-14-22(17-6-12-20(13-7-17)32(5,28)29)25(16(21)3)18-8-10-19(30-4)11-9-18/h6-15H,1-5H3
InChIKeyIABZUEVNRJOKBC-UHFFFAOYSA-N
MW455.53 g/mol
LogP4.00
Rot. Bonds7

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

propan-2-yl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate (PubChem CID 44818458) has the molecular formula C24H25NO6S and a molecular weight of 455.53 g/mol. Its IUPAC name is propan-2-yl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate
PubChem CID44818458
Molecular FormulaC24H25NO6S
Molecular Weight455.53 g/mol
Exact Mass455.14
IUPAC Namepropan-2-yl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate
SMILESCOc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(C(=O)C(=O)OC(C)C)c2C)cc1
InChIInChI=1S/C24H25NO6S/c1-15(2)31-24(27)23(26)21-14-22(17-6-12-20(13-7-17)32(5,28)29)25(16(21)3)18-8-10-19(30-4)11-9-18/h6-15H,1-5H3
InChIKeyIABZUEVNRJOKBC-UHFFFAOYSA-N
XLogP4.00
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate?
The IUPAC name of propan-2-yl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate (CID 44818458) is propan-2-yl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate.
What is the SMILES notation for propan-2-yl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate?
The canonical SMILES for propan-2-yl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate is COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(C(=O)C(=O)OC(C)C)c2C)cc1.
What is the InChIKey of propan-2-yl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate?
The InChIKey is IABZUEVNRJOKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6S/c1-15(2)31-24(27)23(26)21-14-22(17-6-12-20(13-7-17)32(5,28)29)25(16(21)3)18-8-10-19(30-4)11-9-18/h6-15H,1-5H3.
What are the key properties of propan-2-yl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate?
propan-2-yl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate has a molecular weight of 455.53 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate is sourced from PubChem (CID 44818458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).