1-(5-nitro-1H-indol-3-yl)-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]ethane-1,2-dione

Systemtic Name: 1-(5-nitro-1H-indol-3-yl)-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]ethane-1,2-dione Openeye Name: 1-(4-benzylpiperazin-4-ium-1-yl)-2-(5-nitro-1H-indol-3-yl)ethane-1,2-dione CAS Name: 1-(5-nitro-1H-indol-3-yl)-2-[4-(phenylmethyl)-1-piperazin-4-iumyl]ethane-1,2-dione IUPAC Name: 1-(4-benzylpiperazin-4-ium-1-yl)-2-(5-nitro-1H-indol-3-yl)ethane-1,2-dione Traditional Name: 1-(4-benzylpiperazin-4-ium-1-yl)-2-(5-nitro-1H-indol-3-yl)ethane-1,2-dione Formula: C21H21N4O4+ MolecularWeight: 393.41584

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H20N4O4/c26-20(18-13-22-19-7-6-16(25(28)29)12-17(18)19)21(27)24-10-8-23(9-11-24)14-15-4-2-1-3-5-15/h1-7,12-13,22H,8-11,14H2/p+1