butyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate

C24H26FNO4S — CID 44818112

IUPACbutyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
SMILESCCCCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C24H26FNO4S/c1-4-5-13-30-24(27)15-19-14-23(18-9-11-22(12-10-18)31(3,28)29)26(17(19)2)21-8-6-7-20(25)16-21/h6-12,14,16H,4-5,13,15H2,1-3H3
InChIKeyQPNNHESIIGBWRN-UHFFFAOYSA-N
MW443.54 g/mol
LogP4.88
Rot. Bonds8

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

butyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate (PubChem CID 44818112) has the molecular formula C24H26FNO4S and a molecular weight of 443.54 g/mol. Its IUPAC name is butyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
PubChem CID44818112
Molecular FormulaC24H26FNO4S
Molecular Weight443.54 g/mol
Exact Mass443.16
IUPAC Namebutyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
SMILESCCCCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C24H26FNO4S/c1-4-5-13-30-24(27)15-19-14-23(18-9-11-22(12-10-18)31(3,28)29)26(17(19)2)21-8-6-7-20(25)16-21/h6-12,14,16H,4-5,13,15H2,1-3H3
InChIKeyQPNNHESIIGBWRN-UHFFFAOYSA-N
XLogP4.88
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The IUPAC name of butyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate (CID 44818112) is butyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate.
What is the SMILES notation for butyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The canonical SMILES for butyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate is CCCCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C.
What is the InChIKey of butyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The InChIKey is QPNNHESIIGBWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO4S/c1-4-5-13-30-24(27)15-19-14-23(18-9-11-22(12-10-18)31(3,28)29)26(17(19)2)21-8-6-7-20(25)16-21/h6-12,14,16H,4-5,13,15H2,1-3H3.
What are the key properties of butyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
butyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate has a molecular weight of 443.54 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate is sourced from PubChem (CID 44818112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).