[2-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

Systemtic Name: [2-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Openeye Name: [2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate CAS Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid [2-(2,5-dimethyl-1-prop-2-enyl-3-pyrrolyl)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Traditional Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid [2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C27H28N2O5S MolecularWeight: 492.58662

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC=C)C)C(=O)COC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCC4=CC=CC=C4C3

Isomeric SMILES

CC1=CC(=C(N1CC=C)C)C(=O)COC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCC4=CC=CC=C4C3

InChI

InChI=1S/C27H28N2O5S/c1-4-14-29-19(2)16-25(20(29)3)26(30)18-34-27(31)22-9-11-24(12-10-22)35(32,33)28-15-13-21-7-5-6-8-23(21)17-28/h4-12,16H,1,13-15,17-18H2,2-3H3