4-[3-(2-methylsulfanylbutan-2-ylamino)-2-oxidanyl-propoxy]-1H-indole-2-carboxylic acid hydrate

Systemtic Name: 4-[3-(2-methylsulfanylbutan-2-ylamino)-2-oxidanyl-propoxy]-1H-indole-2-carboxylic acid hydrate Openeye Name: 4-[2-hydroxy-3-[(1-methyl-1-methylsulfanyl-propyl)amino]propoxy]-1H-indole-2-carboxylic acid hydrate CAS Name: 4-[2-hydroxy-3-[2-(methylthio)butan-2-ylamino]propoxy]-1H-indole-2-carboxylic acid hydrate IUPAC Name: 4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylic acid hydrate Traditional Name: 4-[2-hydroxy-3-[[1-methyl-1-(methylthio)propyl]amino]propoxy]-1H-indole-2-carboxylic acid hydrate Formula: C17H26N2O5S MolecularWeight: 370.46374

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)(NCC(COC1=CC=CC2=C1C=C(N2)C(=O)O)O)SC.O

Isomeric SMILES

CCC(C)(NCC(COC1=CC=CC2=C1C=C(N2)C(=O)O)O)SC.O

InChI

InChI=1S/C17H24N2O4S.H2O/c1-4-17(2,24-3)18-9-11(20)10-23-15-7-5-6-13-12(15)8-14(19-13)16(21)22;/h5-8,11,18-20H,4,9-10H2,1-3H3,(H,21,22);1H2