1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)sulfanyl-6-propoxy-indole-2-carboxylic acid

Systemtic Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)sulfanyl-6-propoxy-indole-2-carboxylic acid Openeye Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)sulfanyl-6-propoxy-indole-2-carboxylic acid CAS Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)thio]-6-propoxy-2-indolecarboxylic acid IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)sulfanyl-6-propoxyindole-2-carboxylic acid Traditional Name: 3-[(3-methoxyphenyl)thio]-1-piperonyl-6-propoxy-indole-2-carboxylic acid Formula: C27H25NO6S MolecularWeight: 491.5555

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=CC2=C(C=C1)C(=C(N2CC3=CC4=C(C=C3)OCO4)C(=O)O)SC5=CC=CC(=C5)OC

Isomeric SMILES

CCCOC1=CC2=C(C=C1)C(=C(N2CC3=CC4=C(C=C3)OCO4)C(=O)O)SC5=CC=CC(=C5)OC

InChI

InChI=1S/C27H25NO6S/c1-3-11-32-19-8-9-21-22(14-19)28(15-17-7-10-23-24(12-17)34-16-33-23)25(27(29)30)26(21)35-20-6-4-5-18(13-20)31-2/h4-10,12-14H,3,11,15-16H2,1-2H3,(H,29,30)