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783

Summary
Name:3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1'-BIPHENYL-2-OLATE
Synonyms:CRA_14783
Formula:C22 H19 N3 O2
Formal charge:0
Formula weight:357.405 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.043-{5-[amino(iminio)methyl]-1H-indol-2-yl}-5-methoxybiphenyl-2-olate
OpenEye OEToolkits1.5.02-[5-(amino-azaniumylidene-methyl)-1H-indol-2-yl]-4-methoxy-6-phenyl-phenolate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04[O-]c4c(c1ccccc1)cc(OC)cc4c3cc2cc(ccc2n3)\C(=[NH2+])N
SMILES_CANONICALCACTVS3.341COc1cc(c([O-])c(c1)c2ccccc2)c3[nH]c4ccc(cc4c3)C(N)=[NH2+]
SMILESCACTVS3.341COc1cc(c([O-])c(c1)c2ccccc2)c3[nH]c4ccc(cc4c3)C(N)=[NH2+]
SMILES_CANONICALOpenEye OEToolkits1.5.0COc1cc(c(c(c1)c2cc3cc(ccc3[nH]2)C(=[NH2+])N)[O-])c4ccccc4
SMILESOpenEye OEToolkits1.5.0COc1cc(c(c(c1)c2cc3cc(ccc3[nH]2)C(=[NH2+])N)[O-])c4ccccc4
InChIInChI1.03InChI=1S/C22H19N3O2/c1-27-16-11-17(13-5-3-2-4-6-13)21(26)18(12-16)20-10-15-9-14(22(23)24)7-8-19(15)25-20/h2-12,25-26H,1H3,(H3,23,24)
InChIKeyInChI1.03MINVOLKUPZPDNX-UHFFFAOYSA-N

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數據於2024-11-06公開中

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