2-[6-cyano-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-4-pyrrolidin-3-yloxy-indol-1-ium-1-yl]ethanoic acid

Systemtic Name: 2-[6-cyano-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-4-pyrrolidin-3-yloxy-indol-1-ium-1-yl]ethanoic acid Openeye Name: 2-(1-tert-butoxycarbonyl-6-cyano-2-ethyl-3-phenyl-4-pyrrolidin-3-yloxy-indol-1-ium-1-yl)acetic acid CAS Name: 2-[6-cyano-2-ethyl-1-[(2-methylpropan-2-yl)oxy-oxomethyl]-3-phenyl-4-(3-pyrrolidinyloxy)-1-indol-1-iumyl]acetic acid IUPAC Name: 2-[6-cyano-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-4-pyrrolidin-3-yloxyindol-1-ium-1-yl]acetic acid Traditional Name: 2-(1-tert-butoxycarbonyl-6-cyano-2-ethyl-3-phenyl-4-pyrrolidin-3-yloxy-indol-1-ium-1-yl)acetic acid Formula: C28H32N3O5+ MolecularWeight: 490.57078

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C2=C([N+]1(CC(=O)O)C(=O)OC(C)(C)C)C=C(C=C2OC3CCNC3)C#N)C4=CC=CC=C4

Isomeric SMILES

CCC1=C(C2=C([N+]1(CC(=O)O)C(=O)OC(C)(C)C)C=C(C=C2OC3CCNC3)C#N)C4=CC=CC=C4

InChI

InChI=1S/C28H31N3O5/c1-5-21-25(19-9-7-6-8-10-19)26-22(31(21,17-24(32)33)27(34)36-28(2,3)4)13-18(15-29)14-23(26)35-20-11-12-30-16-20/h6-10,13-14,20,30H,5,11-12,16-17H2,1-4H3/p+1