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

Systemtic Name: 6-bromanyl-3-ethoxycarbonyl-2-methyl-1-(phenylmethyl)-4-(piperidin-1-ium-1-ylmethyl)indol-5-olate Openeye Name: 1-benzyl-6-bromo-3-ethoxycarbonyl-2-methyl-4-(piperidin-1-ium-1-ylmethyl)indol-5-olate CAS Name: 6-bromo-3-ethoxycarbonyl-2-methyl-1-(phenylmethyl)-4-(1-piperidin-1-iumylmethyl)-5-indololate IUPAC Name: 1-benzyl-6-bromo-3-ethoxycarbonyl-2-methyl-4-(piperidin-1-ium-1-ylmethyl)indol-5-olate Traditional Name: 1-benzyl-6-bromo-3-carbethoxy-2-methyl-4-(piperidin-1-ium-1-ylmethyl)indol-5-olate Formula: C25H29BrN2O3 MolecularWeight: 485.41336

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)C[NH+]3CCCCC3)[O-])Br)CC4=CC=CC=C4)C

Isomeric SMILES

CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)C[NH+]3CCCCC3)[O-])Br)CC4=CC=CC=C4)C

InChI

InChI=1S/C25H29BrN2O3/c1-3-31-25(30)22-17(2)28(15-18-10-6-4-7-11-18)21-14-20(26)24(29)19(23(21)22)16-27-12-8-5-9-13-27/h4,6-7,10-11,14,29H,3,5,8-9,12-13,15-16H2,1-2H3