S-(1-methyl-5-oxidanyl-indol-2-yl) 1-butyl-1-phenyl-indol-1-ium-2-carbothioate

Systemtic Name: S-(1-methyl-5-oxidanyl-indol-2-yl) 1-butyl-1-phenyl-indol-1-ium-2-carbothioate Openeye Name: S-(5-hydroxy-1-methyl-indol-2-yl) 1-butyl-1-phenyl-indol-1-ium-2-carbothioate CAS Name: 1-butyl-1-phenyl-2-indol-1-iumcarbothioic acid S-(5-hydroxy-1-methyl-2-indolyl) ester IUPAC Name: S-(5-hydroxy-1-methylindol-2-yl) 1-butyl-1-phenylindol-1-ium-2-carbothioate Traditional Name: 1-butyl-1-phenyl-indol-1-ium-2-carbothioic acid S-(5-hydroxy-1-methyl-indol-2-yl) ester Formula: C28H27N2O2S+ MolecularWeight: 455.59118

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1(C2=CC=CC=C2C=C1C(=O)SC3=CC4=C(N3C)C=CC(=C4)O)C5=CC=CC=C5

Isomeric SMILES

CCCC[N+]1(C2=CC=CC=C2C=C1C(=O)SC3=CC4=C(N3C)C=CC(=C4)O)C5=CC=CC=C5

InChI

InChI=1S/C28H26N2O2S/c1-3-4-16-30(22-11-6-5-7-12-22)25-13-9-8-10-20(25)18-26(30)28(32)33-27-19-21-17-23(31)14-15-24(21)29(27)2/h5-15,17-19H,3-4,16H2,1-2H3/p+1