Molecule ID: 6918314

IUPAC Name: 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide

Description: The molecule is a 1-benzofuran that is 5-(piperazin-1-yl}-1-benzofuran-2-carboxamide having a (5-cyanoindol-3-yl)butyl group attached at position N-4 on the piperazine ring. Used for the treatment of major depressive disorder. It has a role as an antidepressant, a serotonergic agonist and a serotonin uptake inhibitor. It is a member of indoles, a nitrile, a N-arylpiperazine, a N-alkylpiperazine, a member of 1-benzofurans and a monocarboxylic acid amide. It is a conjugate base of a vilazodone(1+).

SMILES: N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=N)O)cc5c4)CC3)c2c1

SELFIES: [N][#C][C][=C][C][=C][NH1][C][=C][Branch2][Ring2][Branch1][C][C][C][C][N][C][C][N][Branch2][Ring1][Branch1][C][=C][C][=C][O][C][Branch1][=Branch1][C][=Branch1][C][=N][O][=C][C][Ring1][Branch2][=C][Ring1][N][C][C][Ring2][Ring1][C][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C]

InChI: InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)

Molecular Properties:
- Polar Surface Area: 102.0 Ų
- LogP: 4.0