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

Systemtic Name: ethyl 6-bromanyl-1-methyl-5-oxidanyl-2-[(pyridin-1-ium-4-ylamino)methyl]indole-3-carboxylate Openeye Name: ethyl 6-bromo-5-hydroxy-1-methyl-2-[(pyridin-1-ium-4-ylamino)methyl]indole-3-carboxylate CAS Name: 6-bromo-5-hydroxy-1-methyl-2-[(4-pyridin-1-iumylamino)methyl]-3-indolecarboxylic acid ethyl ester IUPAC Name: ethyl 6-bromo-5-hydroxy-1-methyl-2-[(pyridin-1-ium-4-ylamino)methyl]indole-3-carboxylate Traditional Name: 6-bromo-5-hydroxy-1-methyl-2-[(pyridin-1-ium-4-ylamino)methyl]indole-3-carboxylic acid ethyl ester Formula: C18H19BrN3O3+ MolecularWeight: 405.26576

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H18BrN3O3/c1-3-25-18(24)17-12-8-16(23)13(19)9-14(12)22(2)15(17)10-21-11-4-6-20-7-5-11/h4-9,23H,3,10H2,1-2H3,(H,20,21)/p+1