2-methyl-5-(4-methylsulfonylphenyl)-1-phenyl-3-(2-propoxyethyl)pyrrole

C23H27NO3S — CID 24951013

IUPAC2-methyl-5-(4-methylsulfonylphenyl)-1-phenyl-3-(2-propoxyethyl)pyrrole
SMILESCCCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIInChI=1S/C23H27NO3S/c1-4-15-27-16-14-20-17-23(19-10-12-22(13-11-19)28(3,25)26)24(18(20)2)21-8-6-5-7-9-21/h5-13,17H,4,14-16H2,1-3H3
InChIKeyVYMRHGYLWDUCCA-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.83
Rot. Bonds8

About 2-methyl-5-(4-methylsulfonylphenyl)-1-phenyl-3-(2-propoxyethyl)pyrrole

2-methyl-5-(4-methylsulfonylphenyl)-1-phenyl-3-(2-propoxyethyl)pyrrole (PubChem CID 24951013) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is 2-methyl-5-(4-methylsulfonylphenyl)-1-phenyl-3-(2-propoxyethyl)pyrrole.

Molecular Properties

Compound Name2-methyl-5-(4-methylsulfonylphenyl)-1-phenyl-3-(2-propoxyethyl)pyrrole
PubChem CID24951013
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Name2-methyl-5-(4-methylsulfonylphenyl)-1-phenyl-3-(2-propoxyethyl)pyrrole
SMILESCCCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIInChI=1S/C23H27NO3S/c1-4-15-27-16-14-20-17-23(19-10-12-22(13-11-19)28(3,25)26)24(18(20)2)21-8-6-5-7-9-21/h5-13,17H,4,14-16H2,1-3H3
InChIKeyVYMRHGYLWDUCCA-UHFFFAOYSA-N
XLogP4.83
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-5-(4-methylsulfonylphenyl)-1-phenyl-3-(2-propoxyethyl)pyrrole 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-methyl-5-(4-methylsulfonylphenyl)-1-phenyl-3-(2-propoxyethyl)pyrrole?
The IUPAC name of 2-methyl-5-(4-methylsulfonylphenyl)-1-phenyl-3-(2-propoxyethyl)pyrrole (CID 24951013) is 2-methyl-5-(4-methylsulfonylphenyl)-1-phenyl-3-(2-propoxyethyl)pyrrole.
What is the SMILES notation for 2-methyl-5-(4-methylsulfonylphenyl)-1-phenyl-3-(2-propoxyethyl)pyrrole?
The canonical SMILES for 2-methyl-5-(4-methylsulfonylphenyl)-1-phenyl-3-(2-propoxyethyl)pyrrole is CCCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C.
What is the InChIKey of 2-methyl-5-(4-methylsulfonylphenyl)-1-phenyl-3-(2-propoxyethyl)pyrrole?
The InChIKey is VYMRHGYLWDUCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-4-15-27-16-14-20-17-23(19-10-12-22(13-11-19)28(3,25)26)24(18(20)2)21-8-6-5-7-9-21/h5-13,17H,4,14-16H2,1-3H3.
What are the key properties of 2-methyl-5-(4-methylsulfonylphenyl)-1-phenyl-3-(2-propoxyethyl)pyrrole?
2-methyl-5-(4-methylsulfonylphenyl)-1-phenyl-3-(2-propoxyethyl)pyrrole has a molecular weight of 397.54 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-methylsulfonylphenyl)-1-phenyl-3-(2-propoxyethyl)pyrrole is sourced from PubChem (CID 24951013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).