Molecule ID: 11224574

IUPAC Name: N-[(3Z)-3-[(5-methoxy-1H-indol-3-yl)methylidene]-2-oxo-1H-indol-5-yl]-3-piperidin-1-ylpropanamide

Description: The molecule is an oxindole that is 5-amino-oxindole in which the 5-amino group has undergone formal condensation with the carboxy group of 3-(piperidin-1-yl)propanoic acid to give the corresponding carboxamide and in which the hydrogens at position 3 have been replaced by a (5-methoxy-1H-indol-3-yl)methylene group (Z configuration). It is an inhibitor of extracellular signal-regulated kinase (ERK) dimerisation. It has a role as an ERK dimerisation inhibitor and an antineoplastic agent. It is a member of piperidines, a member of oxindoles, an enamide and a secondary carboxamide.

SMILES: COc1ccc2[nH]cc(/C=C3\C(O)=Nc4ccc(N=C(O)CCN5CCCCC5)cc43)c2c1

SELFIES: [C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring2][Ring2][/C][=C][\C][Branch1][C][O][=N][C][=C][C][=C][Branch1][S][N][=C][Branch1][C][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][P][Ring2][Ring1][Branch1][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C]

InChI: InChI=1S/C26H28N4O3/c1-33-19-6-8-23-20(15-19)17(16-27-23)13-22-21-14-18(5-7-24(21)29-26(22)32)28-25(31)9-12-30-10-3-2-4-11-30/h5-8,13-16,27H,2-4,9-12H2,1H3,(H,28,31)(H,29,32)/b22-13-

Molecular Properties:
- Polar Surface Area: 86.5 Ų
- LogP: 3.0