ethyl 3-[[(2S)-2-(4-ethoxycarbonylpiperidin-1-ium-1-yl)propanoyl]amino]-5-fluoranyl-1H-indole-2-carboxylate

Systemtic Name: ethyl 3-[[(2S)-2-(4-ethoxycarbonylpiperidin-1-ium-1-yl)propanoyl]amino]-5-fluoranyl-1H-indole-2-carboxylate Openeye Name: ethyl 3-[[(2S)-2-(4-ethoxycarbonylpiperidin-1-ium-1-yl)propanoyl]amino]-5-fluoro-1H-indole-2-carboxylate CAS Name: 3-[[(2S)-2-(4-ethoxycarbonyl-1-piperidin-1-iumyl)-1-oxopropyl]amino]-5-fluoro-1H-indole-2-carboxylic acid ethyl ester IUPAC Name: ethyl 3-[[(2S)-2-(4-ethoxycarbonylpiperidin-1-ium-1-yl)propanoyl]amino]-5-fluoro-1H-indole-2-carboxylate Traditional Name: 3-[[(2S)-2-(4-carbethoxypiperidin-1-ium-1-yl)propanoyl]amino]-5-fluoro-1H-indole-2-carboxylic acid ethyl ester Formula: C22H29FN3O5+ MolecularWeight: 434.481163

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CC[NH+](CC1)C(C)C(=O)NC2=C(NC3=C2C=C(C=C3)F)C(=O)OCC

Isomeric SMILES

CCOC(=O)C1CC[NH+](CC1)[C@@H](C)C(=O)NC2=C(NC3=C2C=C(C=C3)F)C(=O)OCC

InChI

InChI=1S/C22H28FN3O5/c1-4-30-21(28)14-8-10-26(11-9-14)13(3)20(27)25-18-16-12-15(23)6-7-17(16)24-19(18)22(29)31-5-2/h6-7,12-14,24H,4-5,8-11H2,1-3H3,(H,25,27)/p+1/t13-/m0/s1