A1MAH
Summary
| Name: | (3~{Z},5~{S})-5-[[4-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]methyl]-3-(1-oxidanylethylidene)pyrrolidine-2,4-dione |
| Synonyms: | beta-CPA |
| Formula: | C20 H22 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 338.4 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{Z},5~{S})-5-[[4-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]methyl]-3-(1-oxidanylethylidene)pyrrolidine-2,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,16,21,23H,8-9H2,1-3H3,(H,22,25)/b17-12-/t16-/m0/s1 |
| InChIKey | InChI | 1.06 | HLDTVPRYVAHRIQ-BQGMYUGNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)=CCc1cccc2[nH]cc(C[C@@H]3NC(=O)C(=C(/C)O)/C3=O)c12 |
| SMILES | CACTVS | 3.385 | CC(C)=CCc1cccc2[nH]cc(C[CH]3NC(=O)C(=C(C)O)C3=O)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=CCc1cccc2c1c(c[nH]2)C[C@H]3C(=O)/C(=C(\C)/O)/C(=O)N3)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=CCc1cccc2c1c(c[nH]2)CC3C(=O)C(=C(C)O)C(=O)N3)C |
