4QW
Summary
| Name: | 3-{(4E)-4-[(1-methyl-1H-imidazol-5-yl)methylidene]-3,4-dihydro-2H-pyrrol-5-yl}pyridine |
| Formula: | C14 H14 N4 |
| Formal charge: | 0 |
| Formula weight: | 238.288 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{(4E)-4-[(1-methyl-1H-imidazol-5-yl)methylidene]-3,4-dihydro-2H-pyrrol-5-yl}pyridine |
| OpenEye OEToolkits | 1.9.2 | 3-[(4E)-4-[(3-methylimidazol-4-yl)methylidene]-2,3-dihydropyrrol-5-yl]pyridine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C3N=C(c1cccnc1)C(=[C@H]c2n(C)cnc2)C3 |
| InChI | InChI | 1.03 | InChI=1S/C14H14N4/c1-18-10-16-9-13(18)7-11-4-6-17-14(11)12-3-2-5-15-8-12/h2-3,5,7-10H,4,6H2,1H3/b11-7+ |
| InChIKey | InChI | 1.03 | JNBFHHNJEVTWBO-YRNVUSSQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cncc1\C=C2/CCN=C2c3cccnc3 |
| SMILES | CACTVS | 3.385 | Cn1cncc1C=C2CCN=C2c3cccnc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cn1cncc1/C=C/2\CCN=C2c3cccnc3 |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cn1cncc1C=C2CCN=C2c3cccnc3 |
