5-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylindole

C23H20BrNO2S — CID 135298225

IUPAC5-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(Cc2cc3cc(Br)ccc3n2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H20BrNO2S/c1-16-3-7-18(8-4-16)13-21-15-19-14-20(24)9-12-23(19)25(21)28(26,27)22-10-5-17(2)6-11-22/h3-12,14-15H,13H2,1-2H3
InChIKeyIGRGYYIPJFBUAS-UHFFFAOYSA-N
MW454.39 g/mol
LogP5.85
Rot. Bonds4

About 5-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylindole

5-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylindole (PubChem CID 135298225) has the molecular formula C23H20BrNO2S and a molecular weight of 454.39 g/mol. Its IUPAC name is 5-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name5-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylindole
PubChem CID135298225
Molecular FormulaC23H20BrNO2S
Molecular Weight454.39 g/mol
Exact Mass453.04
IUPAC Name5-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(Cc2cc3cc(Br)ccc3n2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H20BrNO2S/c1-16-3-7-18(8-4-16)13-21-15-19-14-20(24)9-12-23(19)25(21)28(26,27)22-10-5-17(2)6-11-22/h3-12,14-15H,13H2,1-2H3
InChIKeyIGRGYYIPJFBUAS-UHFFFAOYSA-N
XLogP5.85
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.39
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-1-(4-methylphenyl)sulfonylindole
CID 139092275
3,8-dibromo-5,10-bis-(4-methylphenyl)sulfonylindolo[3,2-b]indole
CID 139048804
5-bromo-2-methyl-1-(4-methylphenyl)sulfonylbenzimidazole
CID 156524125
2-(bromomethyl)-1-(4-methylphenyl)sulfonylindole
CID 19047864
2-[(2-bromophenoxy)methyl]-5-methyl-1-(4-methylphenyl)sulfonylindole
CID 102502829
5-bromo-1-(4-methylphenyl)sulfonylindole
CID 11954618
5-bromo-1-(4-methylphenyl)sulfonylindazole
CID 58137189
5-methyl-1-(4-methylphenyl)sulfonylindol-2-ol
CID 90800425
2-benzyl-1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indole
CID 141293462
[5-bromo-6-hydroxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid
CID 174242758
2-fluoro-1-(4-methylphenyl)sulfonylindole
CID 14921041
3-[1-(benzenesulfonyl)-5-methylindol-2-yl]propanoic acid
CID 68677465

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 5-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylindole (CID 135298225) is 5-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 5-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 5-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylindole is Cc1ccc(Cc2cc3cc(Br)ccc3n2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 5-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylindole?
The InChIKey is IGRGYYIPJFBUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrNO2S/c1-16-3-7-18(8-4-16)13-21-15-19-14-20(24)9-12-23(19)25(21)28(26,27)22-10-5-17(2)6-11-22/h3-12,14-15H,13H2,1-2H3.
What are the key properties of 5-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylindole?
5-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylindole has a molecular weight of 454.39 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 135298225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).