XZ8
Summary
| Name: | 4-(1-acetyl-1H-indol-3-yl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one |
| Formula: | C14 H13 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 255.272 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-(1-acetyl-1H-indol-3-yl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one |
| OpenEye OEToolkits | 1.9.2 | 4-(1-ethanoylindol-3-yl)-5-methyl-1,2-dihydropyrazol-3-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(n2cc(C=1C(=O)NNC=1C)c3ccccc23)C |
| InChI | InChI | 1.03 | InChI=1S/C14H13N3O2/c1-8-13(14(19)16-15-8)11-7-17(9(2)18)12-6-4-3-5-10(11)12/h3-7H,1-2H3,(H2,15,16,19) |
| InChIKey | InChI | 1.03 | HCHHWOYUIPSLJH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)n1cc(c2ccccc12)C3=C(C)NNC3=O |
| SMILES | CACTVS | 3.385 | CC(=O)n1cc(c2ccccc12)C3=C(C)NNC3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC1=C(C(=O)NN1)c2cn(c3c2cccc3)C(=O)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1=C(C(=O)NN1)c2cn(c3c2cccc3)C(=O)C |
