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

Systemtic Name: 2-[6-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-oxidanylpropyl)-3-phenyl-4-pyrrolidin-3-yloxy-indol-1-ium-1-yl]ethanoic acid Openeye Name: 2-[1-tert-butoxycarbonyl-6-cyano-2-(3-hydroxypropyl)-3-phenyl-4-pyrrolidin-3-yloxy-indol-1-ium-1-yl]acetic acid CAS Name: 2-[6-cyano-2-(3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxy-oxomethyl]-3-phenyl-4-(3-pyrrolidinyloxy)-1-indol-1-iumyl]acetic acid IUPAC Name: 2-[6-cyano-2-(3-hydroxypropyl)-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-(3-hydroxypropyl)-3-phenyl-4-pyrrolidin-3-yloxy-indol-1-ium-1-yl]acetic acid Formula: C29H34N3O6+ MolecularWeight: 520.59676

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)[N+]1(C2=C(C(=CC(=C2)C#N)OC3CCNC3)C(=C1CCCO)C4=CC=CC=C4)CC(=O)O

Isomeric SMILES

CC(C)(C)OC(=O)[N+]1(C2=C(C(=CC(=C2)C#N)OC3CCNC3)C(=C1CCCO)C4=CC=CC=C4)CC(=O)O

InChI

InChI=1S/C29H33N3O6/c1-29(2,3)38-28(36)32(18-25(34)35)22(10-7-13-33)26(20-8-5-4-6-9-20)27-23(32)14-19(16-30)15-24(27)37-21-11-12-31-17-21/h4-6,8-9,14-15,21,31,33H,7,10-13,17-18H2,1-3H3/p+1