sodium 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-yl-indol-2-yl]-2,2-dimethyl-propanoate hydrate

Systemtic Name: sodium 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-yl-indol-2-yl]-2,2-dimethyl-propanoate hydrate Openeye Name: sodium 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-isopropyl-indol-2-yl]-2,2-dimethyl-propanoate hydrate CAS Name: sodium 3-[3-(tert-butylthio)-1-[(4-chlorophenyl)methyl]-5-propan-2-yl-2-indolyl]-2,2-dimethylpropanoate hydrate IUPAC Name: sodium 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoate hydrate Traditional Name: sodium 3-[3-(tert-butylthio)-1-(4-chlorobenzyl)-5-isopropyl-indol-2-yl]-2,2-dimethyl-propionate hydrate Formula: C27H35ClNNaO3S MolecularWeight: 512.07947

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC2=C(C=C1)N(C(=C2SC(C)(C)C)CC(C)(C)C(=O)[O-])CC3=CC=C(C=C3)Cl.O.[Na+]

Isomeric SMILES

CC(C)C1=CC2=C(C=C1)N(C(=C2SC(C)(C)C)CC(C)(C)C(=O)[O-])CC3=CC=C(C=C3)Cl.O.[Na+]

InChI

InChI=1S/C27H34ClNO2S.Na.H2O/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18;;/h8-14,17H,15-16H2,1-7H3,(H,30,31);;1H2/q;+1;/p-1