5-bromo-1-(4-methylphenyl)sulfonyl-2-phenylindole

C21H16BrNO2S — CID 16745013

IUPAC5-bromo-1-(4-methylphenyl)sulfonyl-2-phenylindole
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccccc3)cc3cc(Br)ccc32)cc1
InChIInChI=1S/C21H16BrNO2S/c1-15-7-10-19(11-8-15)26(24,25)23-20-12-9-18(22)13-17(20)14-21(23)16-5-3-2-4-6-16/h2-14H,1H3
InChIKeyQKZZWWVWHFEHKW-UHFFFAOYSA-N
MW426.34 g/mol
LogP5.62
Rot. Bonds3

About 5-bromo-1-(4-methylphenyl)sulfonyl-2-phenylindole

5-bromo-1-(4-methylphenyl)sulfonyl-2-phenylindole (PubChem CID 16745013) has the molecular formula C21H16BrNO2S and a molecular weight of 426.34 g/mol. Its IUPAC name is 5-bromo-1-(4-methylphenyl)sulfonyl-2-phenylindole.

Molecular Properties

Compound Name5-bromo-1-(4-methylphenyl)sulfonyl-2-phenylindole
PubChem CID16745013
Molecular FormulaC21H16BrNO2S
Molecular Weight426.34 g/mol
Exact Mass425.01
IUPAC Name5-bromo-1-(4-methylphenyl)sulfonyl-2-phenylindole
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccccc3)cc3cc(Br)ccc32)cc1
InChIInChI=1S/C21H16BrNO2S/c1-15-7-10-19(11-8-15)26(24,25)23-20-12-9-18(22)13-17(20)14-21(23)16-5-3-2-4-6-16/h2-14H,1H3
InChIKeyQKZZWWVWHFEHKW-UHFFFAOYSA-N
XLogP5.62
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.34
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(4-methylphenyl)sulfonyl-2-phenylindole?
The IUPAC name of 5-bromo-1-(4-methylphenyl)sulfonyl-2-phenylindole (CID 16745013) is 5-bromo-1-(4-methylphenyl)sulfonyl-2-phenylindole.
What is the SMILES notation for 5-bromo-1-(4-methylphenyl)sulfonyl-2-phenylindole?
The canonical SMILES for 5-bromo-1-(4-methylphenyl)sulfonyl-2-phenylindole is Cc1ccc(S(=O)(=O)n2c(-c3ccccc3)cc3cc(Br)ccc32)cc1.
What is the InChIKey of 5-bromo-1-(4-methylphenyl)sulfonyl-2-phenylindole?
The InChIKey is QKZZWWVWHFEHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrNO2S/c1-15-7-10-19(11-8-15)26(24,25)23-20-12-9-18(22)13-17(20)14-21(23)16-5-3-2-4-6-16/h2-14H,1H3.
What are the key properties of 5-bromo-1-(4-methylphenyl)sulfonyl-2-phenylindole?
5-bromo-1-(4-methylphenyl)sulfonyl-2-phenylindole has a molecular weight of 426.34 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(4-methylphenyl)sulfonyl-2-phenylindole is sourced from PubChem (CID 16745013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).