[3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methyl methanesulfonate

C25H22BrNO3S — CID 161371303

IUPAC[3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methyl methanesulfonate
SMILESCc1ccccc1-n1c(-c2ccc(Br)cc2)ccc1-c1cccc(COS(C)(=O)=O)c1
InChIInChI=1S/C25H22BrNO3S/c1-18-6-3-4-9-23(18)27-24(20-10-12-22(26)13-11-20)14-15-25(27)21-8-5-7-19(16-21)17-30-31(2,28)29/h3-16H,17H2,1-2H3
InChIKeySNPBLWUUXFLMNN-UHFFFAOYSA-N
MW496.43 g/mol
LogP6.36
Rot. Bonds6

About [3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methyl methanesulfonate

[3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methyl methanesulfonate (PubChem CID 161371303) has the molecular formula C25H22BrNO3S and a molecular weight of 496.43 g/mol. Its IUPAC name is [3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methyl methanesulfonate
PubChem CID161371303
Molecular FormulaC25H22BrNO3S
Molecular Weight496.43 g/mol
Exact Mass495.05
IUPAC Name[3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methyl methanesulfonate
SMILESCc1ccccc1-n1c(-c2ccc(Br)cc2)ccc1-c1cccc(COS(C)(=O)=O)c1
InChIInChI=1S/C25H22BrNO3S/c1-18-6-3-4-9-23(18)27-24(20-10-12-22(26)13-11-20)14-15-25(27)21-8-5-7-19(16-21)17-30-31(2,28)29/h3-16H,17H2,1-2H3
InChIKeySNPBLWUUXFLMNN-UHFFFAOYSA-N
XLogP6.36
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.43
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methyl methanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

[3-[5-(4-Bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methanol
CID 135367991
2-(4-Bromophenyl)-5-[3-(methoxymethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole
CID 142461449
[3-[5-(4-Bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methyl methanesulfonate
CID 148663950
[3-[5-(4-Bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methanol
CID 157182144
[4-[5-(4-Bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methanol
CID 161024379

Frequently Asked Questions

What is the IUPAC name of [3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methyl methanesulfonate?
The IUPAC name of [3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methyl methanesulfonate (CID 161371303) is [3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methyl methanesulfonate.
What is the SMILES notation for [3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methyl methanesulfonate?
The canonical SMILES for [3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methyl methanesulfonate is Cc1ccccc1-n1c(-c2ccc(Br)cc2)ccc1-c1cccc(COS(C)(=O)=O)c1.
What is the InChIKey of [3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methyl methanesulfonate?
The InChIKey is SNPBLWUUXFLMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrNO3S/c1-18-6-3-4-9-23(18)27-24(20-10-12-22(26)13-11-20)14-15-25(27)21-8-5-7-19(16-21)17-30-31(2,28)29/h3-16H,17H2,1-2H3.
What are the key properties of [3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methyl methanesulfonate?
[3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methyl methanesulfonate has a molecular weight of 496.43 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methyl methanesulfonate is sourced from PubChem (CID 161371303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).