(E)-but-2-enedioic acid; 4-[(2S)-3-(tert-butylamino)-2-oxidanyl-propyl]-1H-indole-2-carbonitrile

Systemtic Name: (E)-but-2-enedioic acid; 4-[(2S)-3-(tert-butylamino)-2-oxidanyl-propyl]-1H-indole-2-carbonitrile Openeye Name: 4-[(2S)-3-(tert-butylamino)-2-hydroxy-propyl]-1H-indole-2-carbonitrile; fumaric acid CAS Name: (E)-2-butenedioic acid; 4-[(2S)-3-(tert-butylamino)-2-hydroxypropyl]-1H-indole-2-carbonitrile IUPAC Name: (E)-but-2-enedioic acid; 4-[(2S)-3-(tert-butylamino)-2-hydroxypropyl]-1H-indole-2-carbonitrile Traditional Name: 4-[(2S)-3-(tert-butylamino)-2-hydroxy-propyl]-1H-indole-2-carbonitrile; fumaric acid Formula: C36H46N6O6 MolecularWeight: 658.78704

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NCC(CC1=C2C=C(NC2=CC=C1)C#N)O.CC(C)(C)NCC(CC1=C2C=C(NC2=CC=C1)C#N)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC(C)(C)NC[C@H](CC1=C2C=C(NC2=CC=C1)C#N)O.CC(C)(C)NC[C@H](CC1=C2C=C(NC2=CC=C1)C#N)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/2C16H21N3O.C4H4O4/c2*1-16(2,3)18-10-13(20)7-11-5-4-6-15-14(11)8-12(9-17)19-15;5-3(6)1-2-4(7)8/h2*4-6,8,13,18-20H,7,10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*13-;/m00./s1