4-[(4Z)-3-azanyl-4-[[1-(1-cyanoethyl)indol-3-yl]methylidene]-5-oxidanylidene-pyrazol-1-yl]benzoic acid

Systemtic Name: 4-[(4Z)-3-azanyl-4-[[1-(1-cyanoethyl)indol-3-yl]methylidene]-5-oxidanylidene-pyrazol-1-yl]benzoic acid Openeye Name: 4-[(4Z)-3-amino-4-[[1-(1-cyanoethyl)indol-3-yl]methylene]-5-oxo-pyrazol-1-yl]benzoic acid CAS Name: 4-[(4Z)-3-amino-4-[[1-(1-cyanoethyl)-3-indolyl]methylidene]-5-oxo-1-pyrazolyl]benzoic acid IUPAC Name: 4-[(4Z)-3-amino-4-[[1-(1-cyanoethyl)indol-3-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid Traditional Name: 4-[(4Z)-3-amino-4-[[1-(1-cyanoethyl)indol-3-yl]methylene]-5-keto-2-pyrazolin-1-yl]benzoic acid Formula: C22H17N5O3 MolecularWeight: 399.40208

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Descriptors Computed from Structure

Canonical SMILES:

CC(C#N)N1C=C(C2=CC=CC=C21)C=C3C(=NN(C3=O)C4=CC=C(C=C4)C(=O)O)N

Isomeric SMILES

CC(C#N)N1C=C(C2=CC=CC=C21)/C=C\3/C(=NN(C3=O)C4=CC=C(C=C4)C(=O)O)N

InChI

InChI=1S/C22H17N5O3/c1-13(11-23)26-12-15(17-4-2-3-5-19(17)26)10-18-20(24)25-27(21(18)28)16-8-6-14(7-9-16)22(29)30/h2-10,12-13H,1H3,(H2,24,25)(H,29,30)/b18-10-