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CMI

Summary
Name:1-(3-CARBAMIMIDOYL-BENZYL)-4-METHYL-1H-INDOLE-2-CARBOXYLIC ACID 3,5-DIMETHYL-BENZYLAMIDE
Formula:C27 H28 N4 O
Formal charge:0
Formula weight:424.537 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.041-(3-carbamimidoylbenzyl)-N-(3,5-dimethylbenzyl)-4-methyl-1H-indole-2-carboxamide
OpenEye OEToolkits1.5.01-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-methyl-indole-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(NCc1cc(cc(c1)C)C)c3cc2c(cccc2n3Cc4cc(C(=[N@H])N)ccc4)C
SMILES_CANONICALCACTVS3.341Cc1cc(C)cc(CNC(=O)c2cc3c(C)cccc3n2Cc4cccc(c4)C(N)=N)c1
SMILESCACTVS3.341Cc1cc(C)cc(CNC(=O)c2cc3c(C)cccc3n2Cc4cccc(c4)C(N)=N)c1
SMILES_CANONICALOpenEye OEToolkits1.5.0[H]/N=C(\c1cccc(c1)Cn2c3cccc(c3cc2C(=O)NCc4cc(cc(c4)C)C)C)/N
SMILESOpenEye OEToolkits1.5.0[H]N=C(c1cccc(c1)Cn2c3cccc(c3cc2C(=O)NCc4cc(cc(c4)C)C)C)N
InChIInChI1.03InChI=1S/C27H28N4O/c1-17-10-18(2)12-21(11-17)15-30-27(32)25-14-23-19(3)6-4-9-24(23)31(25)16-20-7-5-8-22(13-20)26(28)29/h4-14H,15-16H2,1-3H3,(H3,28,29)(H,30,32)
InChIKeyInChI1.03JSQZLEYFOOSZPU-UHFFFAOYSA-N

218853

PDB entries from 2024-04-24

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