(E)-but-2-enedioic acid; 2-dimethylaminoethyl 2,3-dimethyl-1-(phenylmethyl)indole-5-carboxylate

Systemtic Name: (E)-but-2-enedioic acid; 2-dimethylaminoethyl 2,3-dimethyl-1-(phenylmethyl)indole-5-carboxylate Openeye Name: 2-dimethylaminoethyl 1-benzyl-2,3-dimethyl-indole-5-carboxylate; fumaric acid CAS Name: (E)-2-butenedioic acid; 2,3-dimethyl-1-(phenylmethyl)-5-indolecarboxylic acid 2-dimethylaminoethyl ester IUPAC Name: (E)-but-2-enedioic acid; 2-dimethylaminoethyl 1-benzyl-2,3-dimethylindole-5-carboxylate Traditional Name: 1-benzyl-2,3-dimethyl-indole-5-carboxylic acid 2-dimethylaminoethyl ester; fumaric acid Formula: C26H30N2O6 MolecularWeight: 466.5262

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N(C2=C1C=C(C=C2)C(=O)OCCN(C)C)CC3=CC=CC=C3)C.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC1=C(N(C2=C1C=C(C=C2)C(=O)OCCN(C)C)CC3=CC=CC=C3)C.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C22H26N2O2.C4H4O4/c1-16-17(2)24(15-18-8-6-5-7-9-18)21-11-10-19(14-20(16)21)22(25)26-13-12-23(3)4;5-3(6)1-2-4(7)8/h5-11,14H,12-13,15H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+