Molecule ID: 94388

IUPAC Name: 3-bromo-3-methyl-2-(2-nitrophenyl)sulfanylindole

Description: The molecule is a bromoindole that is 3H-indole in which the hydrogen at position 2 has been replaced by an (o-nitrophenyl)sulfanyl group and in which the hydrogens at position 3 have been replaced by a bromine and a methyl group. It is used particularly for the selective cleavage of tryptophanyl peptide bonds (cleavage occurs at peptide bonds after amino acids with available C(gamma)=C(delta) double bonds such as tryptophan, tyrosine, and histidine). It has a role as a reagent. It is an aryl sulfide, a C-nitro compound and a bromoindole.

SMILES: CC1(Br)C(Sc2ccccc2[N+](=O)[O-])=Nc2ccccc21

SELFIES: [C][C][Branch1][C][Br][C][Branch1][#C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2]

InChI: InChI=1S/C15H11BrN2O2S/c1-15(16)10-6-2-3-7-11(10)17-14(15)21-13-9-5-4-8-12(13)18(19)20/h2-9H,1H3

Molecular Properties:
- Polar Surface Area: 83.5 Ų
- LogP: 4.4