ethyl 1-methyl-4-[(4-methylpiperazin-4-ium-1-yl)methyl]-5-oxidanyl-2-(phenylsulfanylmethyl)indole-3-carboxylate

Systemtic Name: ethyl 1-methyl-4-[(4-methylpiperazin-4-ium-1-yl)methyl]-5-oxidanyl-2-(phenylsulfanylmethyl)indole-3-carboxylate Openeye Name: ethyl 5-hydroxy-1-methyl-4-[(4-methylpiperazin-4-ium-1-yl)methyl]-2-(phenylsulfanylmethyl)indole-3-carboxylate CAS Name: 5-hydroxy-1-methyl-4-[(4-methyl-1-piperazin-4-iumyl)methyl]-2-[(phenylthio)methyl]-3-indolecarboxylic acid ethyl ester IUPAC Name: ethyl 5-hydroxy-1-methyl-4-[(4-methylpiperazin-4-ium-1-yl)methyl]-2-(phenylsulfanylmethyl)indole-3-carboxylate Traditional Name: 5-hydroxy-1-methyl-4-[(4-methylpiperazin-4-ium-1-yl)methyl]-2-[(phenylthio)methyl]indole-3-carboxylic acid ethyl ester Formula: C25H32N3O3S+ MolecularWeight: 454.60488

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(C2=C1C(=C(C=C2)O)CN3CC[NH+](CC3)C)C)CSC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1=C(N(C2=C1C(=C(C=C2)O)CN3CC[NH+](CC3)C)C)CSC4=CC=CC=C4

InChI

InChI=1S/C25H31N3O3S/c1-4-31-25(30)24-21(17-32-18-8-6-5-7-9-18)27(3)20-10-11-22(29)19(23(20)24)16-28-14-12-26(2)13-15-28/h5-11,29H,4,12-17H2,1-3H3/p+1