4-bromo-1-(4-methylphenyl)sulfonylindole;4-ethenyl-1-(4-methylphenyl)sulfonylindole

C32H27BrN2O4S2 — CID 68881297

IUPAC4-bromo-1-(4-methylphenyl)sulfonylindole;4-ethenyl-1-(4-methylphenyl)sulfonylindole
SMILESC=Cc1cccc2c1ccn2S(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Br)cccc32)cc1
InChIInChI=1S/C17H15NO2S.C15H12BrNO2S/c1-3-14-5-4-6-17-16(14)11-12-18(17)21(19,20)15-9-7-13(2)8-10-15;1-11-5-7-12(8-6-11)20(18,19)17-10-9-13-14(16)3-2-4-15(13)17/h3-12H,1H2,2H3;2-10H,1H3
InChIKeyOZMOFNHTQHOPJC-UHFFFAOYSA-N
MW647.62 g/mol
LogP7.78
Rot. Bonds5

About 4-bromo-1-(4-methylphenyl)sulfonylindole;4-ethenyl-1-(4-methylphenyl)sulfonylindole

4-bromo-1-(4-methylphenyl)sulfonylindole;4-ethenyl-1-(4-methylphenyl)sulfonylindole (PubChem CID 68881297) has the molecular formula C32H27BrN2O4S2 and a molecular weight of 647.62 g/mol. Its IUPAC name is 4-bromo-1-(4-methylphenyl)sulfonylindole;4-ethenyl-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name4-bromo-1-(4-methylphenyl)sulfonylindole;4-ethenyl-1-(4-methylphenyl)sulfonylindole
PubChem CID68881297
Molecular FormulaC32H27BrN2O4S2
Molecular Weight647.62 g/mol
Exact Mass646.06
IUPAC Name4-bromo-1-(4-methylphenyl)sulfonylindole;4-ethenyl-1-(4-methylphenyl)sulfonylindole
SMILESC=Cc1cccc2c1ccn2S(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Br)cccc32)cc1
InChIInChI=1S/C17H15NO2S.C15H12BrNO2S/c1-3-14-5-4-6-17-16(14)11-12-18(17)21(19,20)15-9-7-13(2)8-10-15;1-11-5-7-12(8-6-11)20(18,19)17-10-9-13-14(16)3-2-4-15(13)17/h3-12H,1H2,2H3;2-10H,1H3
InChIKeyOZMOFNHTQHOPJC-UHFFFAOYSA-N
XLogP7.78
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.62
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-bromo-1-(4-methylphenyl)sulfonylindole;4-ethenyl-1-(4-methylphenyl)sulfonylindole 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 4-bromo-1-(4-methylphenyl)sulfonylindole;4-ethenyl-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 4-bromo-1-(4-methylphenyl)sulfonylindole;4-ethenyl-1-(4-methylphenyl)sulfonylindole (CID 68881297) is 4-bromo-1-(4-methylphenyl)sulfonylindole;4-ethenyl-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 4-bromo-1-(4-methylphenyl)sulfonylindole;4-ethenyl-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 4-bromo-1-(4-methylphenyl)sulfonylindole;4-ethenyl-1-(4-methylphenyl)sulfonylindole is C=Cc1cccc2c1ccn2S(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Br)cccc32)cc1.
What is the InChIKey of 4-bromo-1-(4-methylphenyl)sulfonylindole;4-ethenyl-1-(4-methylphenyl)sulfonylindole?
The InChIKey is OZMOFNHTQHOPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S.C15H12BrNO2S/c1-3-14-5-4-6-17-16(14)11-12-18(17)21(19,20)15-9-7-13(2)8-10-15;1-11-5-7-12(8-6-11)20(18,19)17-10-9-13-14(16)3-2-4-15(13)17/h3-12H,1H2,2H3;2-10H,1H3.
What are the key properties of 4-bromo-1-(4-methylphenyl)sulfonylindole;4-ethenyl-1-(4-methylphenyl)sulfonylindole?
4-bromo-1-(4-methylphenyl)sulfonylindole;4-ethenyl-1-(4-methylphenyl)sulfonylindole has a molecular weight of 647.62 g/mol, XLogP of 7.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-methylphenyl)sulfonylindole;4-ethenyl-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 68881297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).