2-[3-[(E)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-3-oxidanylidene-prop-1-enyl]indol-1-yl]ethanoic acid

Systemtic Name: 2-[3-[(E)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-3-oxidanylidene-prop-1-enyl]indol-1-yl]ethanoic acid Openeye Name: 2-[3-[(E)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-3-oxo-prop-1-enyl]indol-1-yl]acetic acid CAS Name: 2-[3-[(E)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-3-oxoprop-1-enyl]-1-indolyl]acetic acid IUPAC Name: 2-[3-[(E)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid Traditional Name: 2-[3-[(E)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-3-keto-prop-1-enyl]indol-1-yl]acetic acid Formula: C21H15N3O5 MolecularWeight: 389.3609

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)NC(=O)C(=CC3=CN(C4=CC=CC=C43)CC(=O)O)C#N

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)NC(=O)/C(=C/C3=CN(C4=CC=CC=C43)CC(=O)O)/C#N

InChI

InChI=1S/C21H15N3O5/c22-9-13(21(27)23-15-5-6-18-19(8-15)29-12-28-18)7-14-10-24(11-20(25)26)17-4-2-1-3-16(14)17/h1-8,10H,11-12H2,(H,23,27)(H,25,26)/b13-7+