tert-butyl 3-[2-[3-chloranyl-5-(2-methylpropyl)-4-oxidanidyl-6-phenylmethoxy-pyrazin-4-ium-2-yl]ethyl]indole-1-carboxylate

Systemtic Name: tert-butyl 3-[2-[3-chloranyl-5-(2-methylpropyl)-4-oxidanidyl-6-phenylmethoxy-pyrazin-4-ium-2-yl]ethyl]indole-1-carboxylate Openeye Name: tert-butyl 3-[2-(6-benzyloxy-3-chloro-5-isobutyl-4-oxido-pyrazin-4-ium-2-yl)ethyl]indole-1-carboxylate CAS Name: 3-[2-[3-chloro-5-(2-methylpropyl)-4-oxido-6-phenylmethoxy-2-pyrazin-4-iumyl]ethyl]-1-indolecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 3-[2-[3-chloro-5-(2-methylpropyl)-4-oxido-6-phenylmethoxypyrazin-4-ium-2-yl]ethyl]indole-1-carboxylate Traditional Name: 3-[2-(6-benzoxy-3-chloro-5-isobutyl-4-oxido-pyrazin-4-ium-2-yl)ethyl]indole-1-carboxylic acid tert-butyl ester Formula: C30H34ClN3O4 MolecularWeight: 536.06166

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1=[N+](C(=C(N=C1OCC2=CC=CC=C2)CCC3=CN(C4=CC=CC=C43)C(=O)OC(C)(C)C)Cl)[O-]

Isomeric SMILES

CC(C)CC1=[N+](C(=C(N=C1OCC2=CC=CC=C2)CCC3=CN(C4=CC=CC=C43)C(=O)OC(C)(C)C)Cl)[O-]

InChI

InChI=1S/C30H34ClN3O4/c1-20(2)17-26-28(37-19-21-11-7-6-8-12-21)32-24(27(31)34(26)36)16-15-22-18-33(29(35)38-30(3,4)5)25-14-10-9-13-23(22)25/h6-14,18,20H,15-17,19H2,1-5H3