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BI1

Summary
Name:3-{1-[3-(DIMETHYLAMINO)PROPYL]-1H-INDOL-3-YL}-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE
Synonyms:RBT205 INHIBITOR
Formula:C25 H24 N4 O2
Formal charge:0
Formula weight:412.484 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.043-{1-[3-(dimethylamino)propyl]-1H-indol-3-yl}-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione
OpenEye OEToolkits1.5.03-[1-(3-dimethylaminopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C5C(c2c1ccccc1nc2)=C(c4c3ccccc3n(c4)CCCN(C)C)C(=O)N5
SMILES_CANONICALCACTVS3.341CN(C)CCCn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4c[nH]c5ccccc45
SMILESCACTVS3.341CN(C)CCCn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4c[nH]c5ccccc45
SMILES_CANONICALOpenEye OEToolkits1.5.0CN(C)CCCn1cc(c2c1cccc2)C3=C(C(=O)NC3=O)c4c[nH]c5c4cccc5
SMILESOpenEye OEToolkits1.5.0CN(C)CCCn1cc(c2c1cccc2)C3=C(C(=O)NC3=O)c4c[nH]c5c4cccc5
InChIInChI1.03InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)
InChIKeyInChI1.03QMGUOJYZJKLOLH-UHFFFAOYSA-N

218500

PDB entries from 2024-04-17

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