ethyl 5-acetyloxy-6-bromanyl-1-methyl-2-[(pyridin-1-ium-4-ylamino)methyl]indole-3-carboxylate

Systemtic Name: ethyl 5-acetyloxy-6-bromanyl-1-methyl-2-[(pyridin-1-ium-4-ylamino)methyl]indole-3-carboxylate Openeye Name: ethyl 5-acetoxy-6-bromo-1-methyl-2-[(pyridin-1-ium-4-ylamino)methyl]indole-3-carboxylate CAS Name: 5-acetyloxy-6-bromo-1-methyl-2-[(4-pyridin-1-iumylamino)methyl]-3-indolecarboxylic acid ethyl ester IUPAC Name: ethyl 5-acetyloxy-6-bromo-1-methyl-2-[(pyridin-1-ium-4-ylamino)methyl]indole-3-carboxylate Traditional Name: 5-acetoxy-6-bromo-1-methyl-2-[(pyridin-1-ium-4-ylamino)methyl]indole-3-carboxylic acid ethyl ester Formula: C20H21BrN3O4+ MolecularWeight: 447.30244

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(C2=CC(=C(C=C21)OC(=O)C)Br)C)CNC3=CC=[NH+]C=C3

Isomeric SMILES

CCOC(=O)C1=C(N(C2=CC(=C(C=C21)OC(=O)C)Br)C)CNC3=CC=[NH+]C=C3

InChI

InChI=1S/C20H20BrN3O4/c1-4-27-20(26)19-14-9-18(28-12(2)25)15(21)10-16(14)24(3)17(19)11-23-13-5-7-22-8-6-13/h5-10H,4,11H2,1-3H3,(H,22,23)/p+1