3-methyl-3-phenyl-1-(2-piperidin-1-ium-1-ylethyl)-2H-indole; (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: 3-methyl-3-phenyl-1-(2-piperidin-1-ium-1-ylethyl)-2H-indole; (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: (E)-4-hydroxy-4-oxo-but-2-enoate; 3-methyl-3-phenyl-1-(2-piperidin-1-ium-1-ylethyl)indoline CAS Name: (E)-4-hydroxy-4-oxo-2-butenoate; 3-methyl-3-phenyl-1-[2-(1-piperidin-1-iumyl)ethyl]-2H-indole IUPAC Name: (E)-4-hydroxy-4-oxobut-2-enoate; 3-methyl-3-phenyl-1-(2-piperidin-1-ium-1-ylethyl)-2H-indole Traditional Name: (E)-4-hydroxy-4-keto-but-2-enoate; 3-methyl-3-phenyl-1-(2-piperidin-1-ium-1-ylethyl)indoline Formula: C26H32N2O4 MolecularWeight: 436.54328

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CN(C2=CC=CC=C21)CC[NH+]3CCCCC3)C4=CC=CC=C4.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

CC1(CN(C2=CC=CC=C21)CC[NH+]3CCCCC3)C4=CC=CC=C4.C(=C/C(=O)[O-])\C(=O)O

InChI

InChI=1S/C22H28N2.C4H4O4/c1-22(19-10-4-2-5-11-19)18-24(21-13-7-6-12-20(21)22)17-16-23-14-8-3-9-15-23;5-3(6)1-2-4(7)8/h2,4-7,10-13H,3,8-9,14-18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+