2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]ethanol

C20H21NO3S — CID 66693208

IUPAC2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]ethanol
SMILESCc1c(CCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIInChI=1S/C20H21NO3S/c1-15-17(12-13-22)14-20(21(15)18-6-4-3-5-7-18)16-8-10-19(11-9-16)25(2,23)24/h3-11,14,22H,12-13H2,1-2H3
InChIKeyBVQJAGNZOAELDE-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.39
Rot. Bonds5

About 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]ethanol

2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]ethanol (PubChem CID 66693208) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]ethanol.

Molecular Properties

Compound Name2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]ethanol
PubChem CID66693208
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]ethanol
SMILESCc1c(CCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIInChI=1S/C20H21NO3S/c1-15-17(12-13-22)14-20(21(15)18-6-4-3-5-7-18)16-8-10-19(11-9-16)25(2,23)24/h3-11,14,22H,12-13H2,1-2H3
InChIKeyBVQJAGNZOAELDE-UHFFFAOYSA-N
XLogP3.39
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]ethanol 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 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]ethanol?
The IUPAC name of 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]ethanol (CID 66693208) is 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]ethanol.
What is the SMILES notation for 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]ethanol?
The canonical SMILES for 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]ethanol is Cc1c(CCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1.
What is the InChIKey of 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]ethanol?
The InChIKey is BVQJAGNZOAELDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-15-17(12-13-22)14-20(21(15)18-6-4-3-5-7-18)16-8-10-19(11-9-16)25(2,23)24/h3-11,14,22H,12-13H2,1-2H3.
What are the key properties of 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]ethanol?
2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]ethanol has a molecular weight of 355.46 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]ethanol is sourced from PubChem (CID 66693208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).