3-(4-bromophenyl)-2-(4-methylsulfonylphenyl)-1H-indole

C21H16BrNO2S — CID 22285779

IUPAC3-(4-bromophenyl)-2-(4-methylsulfonylphenyl)-1H-indole
SMILESCS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H16BrNO2S/c1-26(24,25)17-12-8-15(9-13-17)21-20(14-6-10-16(22)11-7-14)18-4-2-3-5-19(18)23-21/h2-13,23H,1H3
InChIKeyYLZWWUMOLYNALY-UHFFFAOYSA-N
MW426.34 g/mol
LogP5.67
Rot. Bonds3

About 3-(4-bromophenyl)-2-(4-methylsulfonylphenyl)-1H-indole

3-(4-bromophenyl)-2-(4-methylsulfonylphenyl)-1H-indole (PubChem CID 22285779) has the molecular formula C21H16BrNO2S and a molecular weight of 426.34 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-(4-methylsulfonylphenyl)-1H-indole.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-(4-methylsulfonylphenyl)-1H-indole
PubChem CID22285779
Molecular FormulaC21H16BrNO2S
Molecular Weight426.34 g/mol
Exact Mass425.01
IUPAC Name3-(4-bromophenyl)-2-(4-methylsulfonylphenyl)-1H-indole
SMILESCS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H16BrNO2S/c1-26(24,25)17-12-8-15(9-13-17)21-20(14-6-10-16(22)11-7-14)18-4-2-3-5-19(18)23-21/h2-13,23H,1H3
InChIKeyYLZWWUMOLYNALY-UHFFFAOYSA-N
XLogP5.67
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.34
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-(4-methylsulfonylphenyl)-1H-indole?
The IUPAC name of 3-(4-bromophenyl)-2-(4-methylsulfonylphenyl)-1H-indole (CID 22285779) is 3-(4-bromophenyl)-2-(4-methylsulfonylphenyl)-1H-indole.
What is the SMILES notation for 3-(4-bromophenyl)-2-(4-methylsulfonylphenyl)-1H-indole?
The canonical SMILES for 3-(4-bromophenyl)-2-(4-methylsulfonylphenyl)-1H-indole is CS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2-(4-methylsulfonylphenyl)-1H-indole?
The InChIKey is YLZWWUMOLYNALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrNO2S/c1-26(24,25)17-12-8-15(9-13-17)21-20(14-6-10-16(22)11-7-14)18-4-2-3-5-19(18)23-21/h2-13,23H,1H3.
What are the key properties of 3-(4-bromophenyl)-2-(4-methylsulfonylphenyl)-1H-indole?
3-(4-bromophenyl)-2-(4-methylsulfonylphenyl)-1H-indole has a molecular weight of 426.34 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-(4-methylsulfonylphenyl)-1H-indole is sourced from PubChem (CID 22285779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).