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CR3

Summary
Name:2-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-6-(CYCLOPENTYLOXY)BENZENOLATE
Synonyms:CRA_10433
Formula:C20 H21 N3 O2
Formal charge:0
Formula weight:335.4 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.042-{5-[amino(iminio)methyl]-1H-indol-2-yl}-6-(cyclopentyloxy)phenolate
OpenEye OEToolkits1.5.02-[5-(amino-azaniumylidene-methyl)-1H-indol-2-yl]-6-cyclopentyloxy-phenolate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04[O-]c4c(OC1CCCC1)cccc4c3cc2cc(ccc2n3)\C(=[NH2+])N
SMILES_CANONICALCACTVS3.341NC(=[NH2+])c1ccc2[nH]c(cc2c1)c3cccc(OC4CCCC4)c3[O-]
SMILESCACTVS3.341NC(=[NH2+])c1ccc2[nH]c(cc2c1)c3cccc(OC4CCCC4)c3[O-]
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(c(c(c1)OC2CCCC2)[O-])c3cc4cc(ccc4[nH]3)C(=[NH2+])N
SMILESOpenEye OEToolkits1.5.0c1cc(c(c(c1)OC2CCCC2)[O-])c3cc4cc(ccc4[nH]3)C(=[NH2+])N
InChIInChI1.03InChI=1S/C20H21N3O2/c21-20(22)12-8-9-16-13(10-12)11-17(23-16)15-6-3-7-18(19(15)24)25-14-4-1-2-5-14/h3,6-11,14,23-24H,1-2,4-5H2,(H3,21,22)
InChIKeyInChI1.03CFSQPEBVGUSQII-UHFFFAOYSA-N

218853

PDB entries from 2024-04-24

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