
 106674-03-7

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M  END

>  <Chemical Name>
106674-03-7

>  <PubChem CID>
386817

>  <Formula>
C27H20N2O8S

>  <Molecular Weight>
532.523000

>  <IUPAC Name>
8-O-benzyl 2-O-methyl 3-(4-methylphenyl)sulfonyl-4,5-dioxo-6H-pyrrolo[3,2-e]indole-2,8-dicarboxylate

>  <XlogP>
3.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2C(=CC3=C2C(=O)C(=O)C4=C3C(=CN4)C(=O)OCC5=CC=CC=C5)C(=O)OC

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2C(=CC3=C2C(=O)C(=O)C4=C3C(=CN4)C(=O)OCC5=CC=CC=C5)C(=O)OC

>  <InChI Std. ID>
InChI=1S/C27H20N2O8S/c1-15-8-10-17(11-9-15)38(34,35)29-20(27(33)36-2)12-18-21-19(13-28-22(21)24(30)25(31)23(18)29)26(32)37-14-16-6-4-3-5-7-16/h3-13,28H,14H2,1-2H3

>  <InChI Key>
AVADCSIAVBNFKV-UHFFFAOYSA-N

