2-[1-[(4-bromophenyl)methyl]-1-methoxy-5-methyl-indol-1-ium-3-yl]-2-cyclopropyl-ethanoic acid

Systemtic Name: 2-[1-[(4-bromophenyl)methyl]-1-methoxy-5-methyl-indol-1-ium-3-yl]-2-cyclopropyl-ethanoic acid Openeye Name: 2-[1-[(4-bromophenyl)methyl]-1-methoxy-5-methyl-indol-1-ium-3-yl]-2-cyclopropyl-acetic acid CAS Name: 2-[1-[(4-bromophenyl)methyl]-1-methoxy-5-methyl-3-indol-1-iumyl]-2-cyclopropylacetic acid IUPAC Name: 2-[1-[(4-bromophenyl)methyl]-1-methoxy-5-methylindol-1-ium-3-yl]-2-cyclopropylacetic acid Traditional Name: 2-[1-(4-bromobenzyl)-1-methoxy-5-methyl-indol-1-ium-3-yl]-2-cyclopropyl-acetic acid Formula: C22H23BrNO3+ MolecularWeight: 429.32692

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)[N+](C=C2C(C3CC3)C(=O)O)(CC4=CC=C(C=C4)Br)OC

Isomeric SMILES

CC1=CC2=C(C=C1)[N+](C=C2C(C3CC3)C(=O)O)(CC4=CC=C(C=C4)Br)OC

InChI

InChI=1S/C22H22BrNO3/c1-14-3-10-20-18(11-14)19(21(22(25)26)16-6-7-16)13-24(20,27-2)12-15-4-8-17(23)9-5-15/h3-5,8-11,13,16,21H,6-7,12H2,1-2H3/p+1