3-(1H-indol-3-yl)-2-[[3-(4-methylsulfanylphenyl)-4,5-dihydro-1H-pyrazol-5-yl]amino]propanoic acid

Systemtic Name: 3-(1H-indol-3-yl)-2-[[3-(4-methylsulfanylphenyl)-4,5-dihydro-1H-pyrazol-5-yl]amino]propanoic acid Openeye Name: 3-(1H-indol-3-yl)-2-[[3-(4-methylsulfanylphenyl)-4,5-dihydro-1H-pyrazol-5-yl]amino]propanoic acid CAS Name: 3-(1H-indol-3-yl)-2-[[3-[4-(methylthio)phenyl]-4,5-dihydro-1H-pyrazol-5-yl]amino]propanoic acid IUPAC Name: 3-(1H-indol-3-yl)-2-[[3-(4-methylsulfanylphenyl)-4,5-dihydro-1H-pyrazol-5-yl]amino]propanoic acid Traditional Name: 3-(1H-indol-3-yl)-2-[[5-[4-(methylthio)phenyl]-2-pyrazolin-3-yl]amino]propionic acid Formula: C21H22N4O2S MolecularWeight: 394.48998

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C2=NNC(C2)NC(CC3=CNC4=CC=CC=C43)C(=O)O

Isomeric SMILES

CSC1=CC=C(C=C1)C2=NNC(C2)NC(CC3=CNC4=CC=CC=C43)C(=O)O

InChI

InChI=1S/C21H22N4O2S/c1-28-15-8-6-13(7-9-15)18-11-20(25-24-18)23-19(21(26)27)10-14-12-22-17-5-3-2-4-16(14)17/h2-9,12,19-20,22-23,25H,10-11H2,1H3,(H,26,27)