(E)-3-[1-(3-methoxy-3-oxidanylidene-propyl)-2-methyl-3-(pyridin-3-ylmethyl)indol-5-yl]prop-2-enoic acid

Systemtic Name: (E)-3-[1-(3-methoxy-3-oxidanylidene-propyl)-2-methyl-3-(pyridin-3-ylmethyl)indol-5-yl]prop-2-enoic acid Openeye Name: (E)-3-[1-(3-methoxy-3-oxo-propyl)-2-methyl-3-(3-pyridylmethyl)indol-5-yl]prop-2-enoic acid CAS Name: (E)-3-[1-(3-methoxy-3-oxopropyl)-2-methyl-3-(3-pyridinylmethyl)-5-indolyl]-2-propenoic acid IUPAC Name: (E)-3-[1-(3-methoxy-3-oxopropyl)-2-methyl-3-(pyridin-3-ylmethyl)indol-5-yl]prop-2-enoic acid Traditional Name: (E)-3-[1-(3-keto-3-methoxy-propyl)-2-methyl-3-(3-pyridylmethyl)indol-5-yl]acrylic acid Formula: C22H22N2O4 MolecularWeight: 378.42108

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(N1CCC(=O)OC)C=CC(=C2)C=CC(=O)O)CC3=CN=CC=C3

Isomeric SMILES

CC1=C(C2=C(N1CCC(=O)OC)C=CC(=C2)/C=C/C(=O)O)CC3=CN=CC=C3

InChI

InChI=1S/C22H22N2O4/c1-15-18(13-17-4-3-10-23-14-17)19-12-16(6-8-21(25)26)5-7-20(19)24(15)11-9-22(27)28-2/h3-8,10,12,14H,9,11,13H2,1-2H3,(H,25,26)/b8-6+