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

C16H14BrNO2S — CID 19047864

IUPAC2-(bromomethyl)-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2c(CBr)cc3ccccc32)cc1
InChIInChI=1S/C16H14BrNO2S/c1-12-6-8-15(9-7-12)21(19,20)18-14(11-17)10-13-4-2-3-5-16(13)18/h2-10H,11H2,1H3
InChIKeyHIZFZFIKFKINBH-UHFFFAOYSA-N
MW364.26 g/mol
LogP4.08
Rot. Bonds3

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

2-(bromomethyl)-1-(4-methylphenyl)sulfonylindole (PubChem CID 19047864) has the molecular formula C16H14BrNO2S and a molecular weight of 364.26 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name2-(bromomethyl)-1-(4-methylphenyl)sulfonylindole
PubChem CID19047864
Molecular FormulaC16H14BrNO2S
Molecular Weight364.26 g/mol
Exact Mass362.99
IUPAC Name2-(bromomethyl)-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2c(CBr)cc3ccccc32)cc1
InChIInChI=1S/C16H14BrNO2S/c1-12-6-8-15(9-7-12)21(19,20)18-14(11-17)10-13-4-2-3-5-16(13)18/h2-10H,11H2,1H3
InChIKeyHIZFZFIKFKINBH-UHFFFAOYSA-N
XLogP4.08
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)-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

Related Compounds

2-benzyl-1-(4-methylphenyl)sulfonylindole
CID 139092275
2-fluoro-1-(4-methylphenyl)sulfonylindole
CID 14921041
1-(4-methylphenyl)sulfonylquinolin-2-one
CID 11652332
1-(benzenesulfonyl)-2-(chloromethyl)indole
CID 18925433
tert-butyl-dimethyl-[4-[1-(4-methylphenyl)sulfonylindol-2-yl]butoxy]silane
CID 102159661
1-(4-methylphenyl)sulfonyl-2-phenylmethoxyindole
CID 146169896
2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylindole
CID 139694978
2-[(2-bromophenoxy)methyl]-5-methyl-1-(4-methylphenyl)sulfonylindole
CID 102502829
3-butyl-1-(4-methylphenyl)sulfonylquinolin-2-one
CID 162411610
4-(bromomethyl)-2-methyl-1-(4-methylphenyl)sulfonylindole
CID 135323831
5-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylindole
CID 135298225
13,18-bis-(4-methylphenyl)sulfonyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene
CID 177415197

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 2-(bromomethyl)-1-(4-methylphenyl)sulfonylindole (CID 19047864) is 2-(bromomethyl)-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 2-(bromomethyl)-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 2-(bromomethyl)-1-(4-methylphenyl)sulfonylindole is Cc1ccc(S(=O)(=O)n2c(CBr)cc3ccccc32)cc1.
What is the InChIKey of 2-(bromomethyl)-1-(4-methylphenyl)sulfonylindole?
The InChIKey is HIZFZFIKFKINBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2S/c1-12-6-8-15(9-7-12)21(19,20)18-14(11-17)10-13-4-2-3-5-16(13)18/h2-10H,11H2,1H3.
What are the key properties of 2-(bromomethyl)-1-(4-methylphenyl)sulfonylindole?
2-(bromomethyl)-1-(4-methylphenyl)sulfonylindole has a molecular weight of 364.26 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 19047864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).