5M2
Summary
| Name: | (~{Z})-4-(4-methyl-1~{H}-indol-5-yl)-2-oxidanyl-4-oxidanylidene-but-2-enoic acid |
| Formula: | C13 H11 N O4 |
| Formal charge: | 0 |
| Formula weight: | 245.231 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | (~{Z})-4-(4-methyl-1~{H}-indol-5-yl)-2-oxidanyl-4-oxidanylidene-but-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C13H11NO4/c1-7-8-4-5-14-10(8)3-2-9(7)11(15)6-12(16)13(17)18/h2-6,14,16H,1H3,(H,17,18)/b12-6- |
| InChIKey | InChI | 1.03 | QJSXAVSRYGOMTR-SDQBBNPISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c(ccc2[nH]ccc12)C(=O)\C=C(/O)C(O)=O |
| SMILES | CACTVS | 3.385 | Cc1c(ccc2[nH]ccc12)C(=O)C=C(O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cc1c2cc[nH]c2ccc1C(=O)/C=C(/C(=O)O)\O |
| SMILES | OpenEye OEToolkits | 2.0.4 | Cc1c2cc[nH]c2ccc1C(=O)C=C(C(=O)O)O |
