MIB
Summary
| Name: | (3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE |
| Formula: | C13 H13 N O |
| Formal charge: | 0 |
| Formula weight: | 199.248 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3E)-4-(1-methyl-1H-indol-3-yl)but-3-en-2-one |
| OpenEye OEToolkits | 1.5.0 | (E)-4-(1-methylindol-3-yl)but-3-en-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(\C=C\c2c1ccccc1n(c2)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | Cn1cc(/C=C/C(C)=O)c2ccccc12 |
| SMILES | CACTVS | 3.341 | Cn1cc(C=CC(C)=O)c2ccccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)\C=C\c1cn(c2c1cccc2)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)C=Cc1cn(c2c1cccc2)C |
| InChI | InChI | 1.03 | InChI=1S/C13H13NO/c1-10(15)7-8-11-9-14(2)13-6-4-3-5-12(11)13/h3-9H,1-2H3/b8-7+ |
| InChIKey | InChI | 1.03 | HCYQBFAGILCNRB-BQYQJAHWSA-N |
