4-(bromomethyl)-2-methyl-1-(4-methylphenyl)sulfonylindole

C17H16BrNO2S — CID 135323831

IUPAC4-(bromomethyl)-2-methyl-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2c(C)cc3c(CBr)cccc32)cc1
InChIInChI=1S/C17H16BrNO2S/c1-12-6-8-15(9-7-12)22(20,21)19-13(2)10-16-14(11-18)4-3-5-17(16)19/h3-10H,11H2,1-2H3
InChIKeyZNCRIFANYIANPU-UHFFFAOYSA-N
MW378.29 g/mol
LogP4.39
Rot. Bonds3

About 4-(bromomethyl)-2-methyl-1-(4-methylphenyl)sulfonylindole

4-(bromomethyl)-2-methyl-1-(4-methylphenyl)sulfonylindole (PubChem CID 135323831) has the molecular formula C17H16BrNO2S and a molecular weight of 378.29 g/mol. Its IUPAC name is 4-(bromomethyl)-2-methyl-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name4-(bromomethyl)-2-methyl-1-(4-methylphenyl)sulfonylindole
PubChem CID135323831
Molecular FormulaC17H16BrNO2S
Molecular Weight378.29 g/mol
Exact Mass377.01
IUPAC Name4-(bromomethyl)-2-methyl-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2c(C)cc3c(CBr)cccc32)cc1
InChIInChI=1S/C17H16BrNO2S/c1-12-6-8-15(9-7-12)22(20,21)19-13(2)10-16-14(11-18)4-3-5-17(16)19/h3-10H,11H2,1-2H3
InChIKeyZNCRIFANYIANPU-UHFFFAOYSA-N
XLogP4.39
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-methyl-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 4-(bromomethyl)-2-methyl-1-(4-methylphenyl)sulfonylindole (CID 135323831) is 4-(bromomethyl)-2-methyl-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 4-(bromomethyl)-2-methyl-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 4-(bromomethyl)-2-methyl-1-(4-methylphenyl)sulfonylindole is Cc1ccc(S(=O)(=O)n2c(C)cc3c(CBr)cccc32)cc1.
What is the InChIKey of 4-(bromomethyl)-2-methyl-1-(4-methylphenyl)sulfonylindole?
The InChIKey is ZNCRIFANYIANPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2S/c1-12-6-8-15(9-7-12)22(20,21)19-13(2)10-16-14(11-18)4-3-5-17(16)19/h3-10H,11H2,1-2H3.
What are the key properties of 4-(bromomethyl)-2-methyl-1-(4-methylphenyl)sulfonylindole?
4-(bromomethyl)-2-methyl-1-(4-methylphenyl)sulfonylindole has a molecular weight of 378.29 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-methyl-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 135323831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).