1-(1H-indol-3-ylcarbonyl)-1-(3-methylpiperidin-1-yl)-2-propyl-indol-1-ium-3-carboxylic acid

Systemtic Name: 1-(1H-indol-3-ylcarbonyl)-1-(3-methylpiperidin-1-yl)-2-propyl-indol-1-ium-3-carboxylic acid Openeye Name: 1-(1H-indole-3-carbonyl)-1-(3-methyl-1-piperidyl)-2-propyl-indol-1-ium-3-carboxylic acid CAS Name: 1-[1H-indol-3-yl(oxo)methyl]-1-(3-methyl-1-piperidinyl)-2-propyl-3-indol-1-iumcarboxylic acid IUPAC Name: 1-(1H-indole-3-carbonyl)-1-(3-methylpiperidin-1-yl)-2-propylindol-1-ium-3-carboxylic acid Traditional Name: 1-(1H-indole-3-carbonyl)-1-(3-methylpiperidino)-2-propyl-indol-1-ium-3-carboxylic acid Formula: C27H30N3O3+ MolecularWeight: 444.5454

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C(C2=CC=CC=C2[N+]1(C(=O)C3=CNC4=CC=CC=C43)N5CCCC(C5)C)C(=O)O

Isomeric SMILES

CCCC1=C(C2=CC=CC=C2[N+]1(C(=O)C3=CNC4=CC=CC=C43)N5CCCC(C5)C)C(=O)O

InChI

InChI=1S/C27H29N3O3/c1-3-9-24-25(27(32)33)20-12-5-7-14-23(20)30(24,29-15-8-10-18(2)17-29)26(31)21-16-28-22-13-6-4-11-19(21)22/h4-7,11-14,16,18H,3,8-10,15,17H2,1-2H3,(H-,28,31,32,33)/p+1