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

Systemtic Name: tert-butyl 3-[3-chloranyl-5-(2-methylpropyl)-4-oxidanidyl-6-phenylmethoxy-pyrazin-4-ium-2-yl]indole-1-carboxylate Openeye Name: tert-butyl 3-(6-benzyloxy-3-chloro-5-isobutyl-4-oxido-pyrazin-4-ium-2-yl)indole-1-carboxylate CAS Name: 3-[3-chloro-5-(2-methylpropyl)-4-oxido-6-phenylmethoxy-2-pyrazin-4-iumyl]-1-indolecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 3-[3-chloro-5-(2-methylpropyl)-4-oxido-6-phenylmethoxypyrazin-4-ium-2-yl]indole-1-carboxylate Traditional Name: 3-(6-benzoxy-3-chloro-5-isobutyl-4-oxido-pyrazin-4-ium-2-yl)indole-1-carboxylic acid tert-butyl ester Formula: C28H30ClN3O4 MolecularWeight: 508.0085

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1=[N+](C(=C(N=C1OCC2=CC=CC=C2)C3=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)C3=CN(C4=CC=CC=C43)C(=O)OC(C)(C)C)Cl)[O-]

InChI

InChI=1S/C28H30ClN3O4/c1-18(2)15-23-26(35-17-19-11-7-6-8-12-19)30-24(25(29)32(23)34)21-16-31(27(33)36-28(3,4)5)22-14-10-9-13-20(21)22/h6-14,16,18H,15,17H2,1-5H3