4-(1H-indol-2-ylmethyl)-9-methoxy-7-(4-methylsulfanylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium

Systemtic Name: 4-(1H-indol-2-ylmethyl)-9-methoxy-7-(4-methylsulfanylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: 4-(1H-indol-2-ylmethyl)-9-methoxy-7-(4-methylsulfanylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: 4-(1H-indol-2-ylmethyl)-9-methoxy-7-[4-(methylthio)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: 4-(1H-indol-2-ylmethyl)-9-methoxy-7-(4-methylsulfanylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: 4-(1H-indol-2-ylmethyl)-9-methoxy-7-[4-(methylthio)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C26H27N2O2S+ MolecularWeight: 431.56978

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC2=C1OCC[NH+](C2)CC3=CC4=CC=CC=C4N3)C5=CC=C(C=C5)SC

Isomeric SMILES

COC1=CC(=CC2=C1OCC[NH+](C2)CC3=CC4=CC=CC=C4N3)C5=CC=C(C=C5)SC

InChI

InChI=1S/C26H26N2O2S/c1-29-25-15-20(18-7-9-23(31-2)10-8-18)13-21-16-28(11-12-30-26(21)25)17-22-14-19-5-3-4-6-24(19)27-22/h3-10,13-15,27H,11-12,16-17H2,1-2H3/p+1