Molecule ID: 46912328

IUPAC Name: (2E)-2-benzylidene-5-bromo-3-(cyclohexylamino)-3H-inden-1-one

Description: The molecule is an aromatic ketone that is 2,3-dihydro-1H-inden-1-one which is substituted at positions 2, 3, and 5 by (E)-benzylidene, cyclohexylamino, and bromine, respectively. A hyperactivator of fibroblast growth factor signaling in transgenic zebrafish that is devoid of developmental toxicity and restores defective MAPK activity caused by overexpression of DUSP1 and DUSP6 in mammalian cells. It has a role as an antineoplastic agent and an apoptosis inducer. It is a secondary amino compound, an aromatic ketone, an organobromine compound, an enone and a member of indanones.

SMILES: O=C1/C(=C/c2ccccc2)C(NC2CCCCC2)c2cc(Br)ccc21

SELFIES: [O][=C][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch2]

InChI: InChI=1S/C22H22BrNO/c23-16-11-12-18-19(14-16)21(24-17-9-5-2-6-10-17)20(22(18)25)13-15-7-3-1-4-8-15/h1,3-4,7-8,11-14,17,21,24H,2,5-6,9-10H2/b20-13+

Molecular Properties:
- Polar Surface Area: 29.1 Ų
- LogP: 5.4