5ER
Summary
| Name: | (2Z)-2-hydroxy-4-(1H-indol-3-yl)-4-oxobut-2-enoic acid |
| Formula: | C12 H9 N O4 |
| Formal charge: | 0 |
| Formula weight: | 231.204 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2Z)-2-hydroxy-4-(1H-indol-3-yl)-4-oxobut-2-enoic acid |
| OpenEye OEToolkits | 1.9.2 | (Z)-4-(1H-indol-3-yl)-2-oxidanyl-4-oxidanylidene-but-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2c(c1c(cccc1)n2)C([C@H]=C(C(O)=O)O)=O |
| InChI | InChI | 1.03 | InChI=1S/C12H9NO4/c14-10(5-11(15)12(16)17)8-6-13-9-4-2-1-3-7(8)9/h1-6,13,15H,(H,16,17)/b11-5- |
| InChIKey | InChI | 1.03 | SELLASZPQWXBBE-WZUFQYTHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)\C(O)=C\C(=O)c1c[nH]c2ccccc12 |
| SMILES | CACTVS | 3.385 | OC(=O)C(O)=CC(=O)c1c[nH]c2ccccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)c(c[nH]2)C(=O)/C=C(/C(=O)O)\O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)c(c[nH]2)C(=O)C=C(C(=O)O)O |
