6-bromanyl-3-ethoxycarbonyl-2-methyl-1-(phenylmethyl)-4-(pyrrolidin-1-ium-1-ylmethyl)indol-5-olate

Systemtic Name: 6-bromanyl-3-ethoxycarbonyl-2-methyl-1-(phenylmethyl)-4-(pyrrolidin-1-ium-1-ylmethyl)indol-5-olate Openeye Name: 1-benzyl-6-bromo-3-ethoxycarbonyl-2-methyl-4-(pyrrolidin-1-ium-1-ylmethyl)indol-5-olate CAS Name: 6-bromo-3-ethoxycarbonyl-2-methyl-1-(phenylmethyl)-4-(1-pyrrolidin-1-iumylmethyl)-5-indololate IUPAC Name: 1-benzyl-6-bromo-3-ethoxycarbonyl-2-methyl-4-(pyrrolidin-1-ium-1-ylmethyl)indol-5-olate Traditional Name: 1-benzyl-6-bromo-3-carbethoxy-2-methyl-4-(pyrrolidin-1-ium-1-ylmethyl)indol-5-olate Formula: C24H27BrN2O3 MolecularWeight: 471.38678

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)C[NH+]3CCCC3)[O-])Br)CC4=CC=CC=C4)C

Isomeric SMILES

CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)C[NH+]3CCCC3)[O-])Br)CC4=CC=CC=C4)C

InChI

InChI=1S/C24H27BrN2O3/c1-3-30-24(29)21-16(2)27(14-17-9-5-4-6-10-17)20-13-19(25)23(28)18(22(20)21)15-26-11-7-8-12-26/h4-6,9-10,13,28H,3,7-8,11-12,14-15H2,1-2H3