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2T7

Summary
Name:[1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid
Formula:C18 H16 N2 O5
Formal charge:0
Formula weight:340.33 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid
OpenEye OEToolkits1.7.62-[1-[(2-methoxy-5-nitro-phenyl)methyl]indol-3-yl]ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01[O-][N+](=O)c1cc(c(OC)cc1)Cn3c2ccccc2c(c3)CC(=O)O
InChIInChI1.03InChI=1S/C18H16N2O5/c1-25-17-7-6-14(20(23)24)8-13(17)11-19-10-12(9-18(21)22)15-4-2-3-5-16(15)19/h2-8,10H,9,11H2,1H3,(H,21,22)
InChIKeyInChI1.03SPKRNUOKDWWUGW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(cc1Cn2cc(CC(O)=O)c3ccccc23)[N+]([O-])=O
SMILESCACTVS3.385COc1ccc(cc1Cn2cc(CC(O)=O)c3ccccc23)[N+]([O-])=O
SMILES_CANONICALOpenEye OEToolkits1.7.6COc1ccc(cc1Cn2cc(c3c2cccc3)CC(=O)O)[N+](=O)[O-]
SMILESOpenEye OEToolkits1.7.6COc1ccc(cc1Cn2cc(c3c2cccc3)CC(=O)O)[N+](=O)[O-]

223532

PDB entries from 2024-08-07

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