4-[(1Z,3E)-1,3-dicyano-4-(1H-indol-3-yl)-1-isocyano-buta-1,3-dien-2-yl]benzoic acid

Systemtic Name: 4-[(1Z,3E)-1,3-dicyano-4-(1H-indol-3-yl)-1-isocyano-buta-1,3-dien-2-yl]benzoic acid Openeye Name: 4-[(E,1Z)-2-cyano-1-[cyano(isocyano)methylene]-3-(1H-indol-3-yl)allyl]benzoic acid CAS Name: 4-[(1Z,3E)-1,3-dicyano-4-(1H-indol-3-yl)-1-isocyanobuta-1,3-dien-2-yl]benzoic acid IUPAC Name: 4-[(1Z,3E)-1,3-dicyano-4-(1H-indol-3-yl)-1-isocyanobuta-1,3-dien-2-yl]benzoic acid Traditional Name: 4-[(E,1Z)-2-cyano-1-[cyano(isocyano)methylene]-3-(1H-indol-3-yl)allyl]benzoic acid Formula: C22H12N4O2 MolecularWeight: 364.35628

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

[C-]#[N+]C(=C(C1=CC=C(C=C1)C(=O)O)C(=CC2=CNC3=CC=CC=C32)C#N)C#N

Isomeric SMILES

[C-]#[N+]/C(=C(/C1=CC=C(C=C1)C(=O)O)\C(=C/C2=CNC3=CC=CC=C32)\C#N)/C#N

InChI

InChI=1S/C22H12N4O2/c1-25-20(12-24)21(14-6-8-15(9-7-14)22(27)28)16(11-23)10-17-13-26-19-5-3-2-4-18(17)19/h2-10,13,26H,(H,27,28)/b16-10-,21-20-