I2R
Summary
| Name: | (E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoic acid |
| Synonyms: | UK-5099 |
| Formula: | C18 H12 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 288.3 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (~{E})-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H12N2O2/c19-11-13(18(21)22)10-14-12-20(15-6-2-1-3-7-15)17-9-5-4-8-16(14)17/h1-10,12H,(H,21,22)/b13-10+ |
| InChIKey | InChI | 1.03 | BIZNHCWFGNKBBZ-JLHYYAGUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)\C(=C\c1cn(c2ccccc2)c3ccccc13)C#N |
| SMILES | CACTVS | 3.385 | OC(=O)C(=Cc1cn(c2ccccc2)c3ccccc13)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)n2cc(c3c2cccc3)/C=C(\C#N)/C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)n2cc(c3c2cccc3)C=C(C#N)C(=O)O |
