1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)sulfanyl-indole-2-carboxylic acid

Systemtic Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)sulfanyl-indole-2-carboxylic acid Openeye Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)sulfanyl-indole-2-carboxylic acid CAS Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)thio]-2-indolecarboxylic acid IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)sulfanylindole-2-carboxylic acid Traditional Name: 3-[(3-methoxyphenyl)thio]-1-piperonyl-indole-2-carboxylic acid Formula: C24H19NO5S MolecularWeight: 433.47636

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC=C1)SC2=C(N(C3=CC=CC=C32)CC4=CC5=C(C=C4)OCO5)C(=O)O

Isomeric SMILES

COC1=CC(=CC=C1)SC2=C(N(C3=CC=CC=C32)CC4=CC5=C(C=C4)OCO5)C(=O)O

InChI

InChI=1S/C24H19NO5S/c1-28-16-5-4-6-17(12-16)31-23-18-7-2-3-8-19(18)25(22(23)24(26)27)13-15-9-10-20-21(11-15)30-14-29-20/h2-12H,13-14H2,1H3,(H,26,27)