dimethyl 2-[[(3S)-3-[(E,1R)-4-ethoxy-4-oxidanylidene-1-phenyl-but-2-enyl]-2-ethylsulfanyl-indol-3-yl]methyl]propanedioate

Systemtic Name: dimethyl 2-[[(3S)-3-[(E,1R)-4-ethoxy-4-oxidanylidene-1-phenyl-but-2-enyl]-2-ethylsulfanyl-indol-3-yl]methyl]propanedioate Openeye Name: dimethyl 2-[[(3S)-3-[(E,1R)-4-ethoxy-4-oxo-1-phenyl-but-2-enyl]-2-ethylsulfanyl-indol-3-yl]methyl]propanedioate CAS Name: 2-[[(3S)-3-[(E,1R)-4-ethoxy-4-oxo-1-phenylbut-2-enyl]-2-(ethylthio)-3-indolyl]methyl]propanedioic acid dimethyl ester IUPAC Name: dimethyl 2-[[(3S)-3-[(E,1R)-4-ethoxy-4-oxo-1-phenylbut-2-enyl]-2-ethylsulfanylindol-3-yl]methyl]propanedioate Traditional Name: 2-[[(3S)-3-[(E,1R)-4-ethoxy-4-keto-1-phenyl-but-2-enyl]-2-(ethylthio)indol-3-yl]methyl]malonic acid dimethyl ester Formula: C28H31NO6S MolecularWeight: 509.61384

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C=CC(C1=CC=CC=C1)C2(C3=CC=CC=C3N=C2SCC)CC(C(=O)OC)C(=O)OC

Isomeric SMILES

CCOC(=O)/C=C/[C@H](C1=CC=CC=C1)[C@]2(C3=CC=CC=C3N=C2SCC)CC(C(=O)OC)C(=O)OC

InChI

InChI=1S/C28H31NO6S/c1-5-35-24(30)17-16-21(19-12-8-7-9-13-19)28(18-20(25(31)33-3)26(32)34-4)22-14-10-11-15-23(22)29-27(28)36-6-2/h7-17,20-21H,5-6,18H2,1-4H3/b17-16+/t21-,28+/m1/s1