2-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenyl-propanoic acid

Systemtic Name: 2-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenyl-propanoic acid Openeye Name: 2-[3-tert-butylsulfanyl-5-(2-pyridylmethoxy)-1H-indol-2-yl]-3-phenyl-propanoic acid CAS Name: 2-[3-(tert-butylthio)-5-(2-pyridinylmethoxy)-1H-indol-2-yl]-3-phenylpropanoic acid IUPAC Name: 2-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-3-phenylpropanoic acid Traditional Name: 2-[3-(tert-butylthio)-5-(2-pyridylmethoxy)-1H-indol-2-yl]-3-phenyl-propionic acid Formula: C27H28N2O3S MolecularWeight: 460.58782

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)SC1=C(NC2=C1C=C(C=C2)OCC3=CC=CC=N3)C(CC4=CC=CC=C4)C(=O)O

Isomeric SMILES

CC(C)(C)SC1=C(NC2=C1C=C(C=C2)OCC3=CC=CC=N3)C(CC4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C27H28N2O3S/c1-27(2,3)33-25-21-16-20(32-17-19-11-7-8-14-28-19)12-13-23(21)29-24(25)22(26(30)31)15-18-9-5-4-6-10-18/h4-14,16,22,29H,15,17H2,1-3H3,(H,30,31)