Molecule ID: 53760275

IUPAC Name: (2S,3S,4S,5R,6R)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Description: The molecule is an indolyl carbohydrate that is the alpha-D-glucuronide of indoxyl in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is an organochlorine compound, an organobromine compound, an indolyl carbohydrate, an alpha-D-glucosiduronic acid and a monosaccharide derivative. It derives from an indoxyl.

SMILES: O=C(O)[C@H]1O[C@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@@H](O)[C@@H]1O

SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C][=C][NH1][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][O][Ring1][Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]

InChI: InChI=1S/C14H13BrClNO7/c15-4-1-2-5-7(8(4)16)6(3-17-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14,17-20H,(H,21,22)/t9-,10-,11+,12-,14-/m0/s1

Molecular Properties:
- Polar Surface Area: 132.0 Ų
- LogP: 1.5