Molecule ID: 65409

IUPAC Name: (5-bromo-4-chloro-1H-indol-3-yl) dihydrogen phosphate

Description: The molecule is an aryl phosphate that is indoxyl phopshate in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is used to test for the presence of an enzyme, alkaline phosphatase, which cleaves the phosphate group to give 5-bromo-4-chloroindoxyl, which immediately dimerises to give an intensely blue product. It has a role as a chromogenic compound. It is an organochlorine compound, an organobromine compound, a member of indoles and an aryl phosphate. It derives from an indoxyl.

SMILES: O=P(O)(O)Oc1c[nH]c2ccc(Br)c(Cl)c12

SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][=C][NH1][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][O][Ring1][Branch2]

InChI: InChI=1S/C8H6BrClNO4P/c9-4-1-2-5-7(8(4)10)6(3-11-5)15-16(12,13)14/h1-3,11H,(H2,12,13,14)

Molecular Properties:
- Polar Surface Area: 82.6 Ų
- LogP: 1.7