Molecule ID: 3649549

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

Description: The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of octanoic (caprylic) acid with the hydroxy group of 5-bromo-4-chloroindoxyl. It is an octanoate ester, a chloroindole and a bromoindole. It derives from an indoxyl.

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

SELFIES: [C][C][C][C][C][C][C][C][=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/C16H19BrClNO2/c1-2-3-4-5-6-7-14(20)21-13-10-19-12-9-8-11(17)16(18)15(12)13/h8-10,19H,2-7H2,1H3

Molecular Properties:
- Polar Surface Area: 42.1 Ų
- LogP: 6.1