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INR

Summary
Name:2',3-DIOXO-1,1',2',3-TETRAHYDRO-2,3'-BIINDOLE-5'-SULFONIC ACID
Synonyms:INDIRUBIN-5-SULPHONATE
Formula:C16 H10 N2 O5 S
Formal charge:0
Formula weight:342.326 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(2Z)-2',3-dioxo-1,1',2',3-tetrahydro-2,3'-biindole-5'-sulfonic acid
OpenEye OEToolkits1.5.0(3Z)-2-oxo-3-(3-oxo-1H-indol-2-ylidene)-1H-indole-5-sulfonic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=S(=O)(O)c1cc\2c(cc1)NC(=O)C/2=C4\C(=O)c3ccccc3N4
SMILES_CANONICALCACTVS3.341O[S](=O)(=O)c1ccc2NC(=O)\C(=C3/Nc4ccccc4C3=O)c2c1
SMILESCACTVS3.341O[S](=O)(=O)c1ccc2NC(=O)C(=C3Nc4ccccc4C3=O)c2c1
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc2c(c1)C(=O)/C(=C/3\c4cc(ccc4NC3=O)S(=O)(=O)O)/N2
SMILESOpenEye OEToolkits1.5.0c1ccc2c(c1)C(=O)C(=C3c4cc(ccc4NC3=O)S(=O)(=O)O)N2
InChIInChI1.03InChI=1S/C16H10N2O5S/c19-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(24(21,22)23)5-6-12(10)18-16(13)20/h1-7,17H,(H,18,20)(H,21,22,23)/b14-13-
InChIKeyInChI1.03IHBOEHLUIBMBMY-YPKPFQOOSA-N

222415

數據於2024-07-10公開中

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