53X
概要
| 表記: | 3-(1-ethyl-1H-indol-3-yl)-1-methyl-1H-pyrazole-5-carboxylic acid |
| 組成式: | C15 H15 N3 O2 |
| 電荷: | 0 |
| 化学式量: | 269.299 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 3-(1-ethyl-1H-indol-3-yl)-1-methyl-1H-pyrazole-5-carboxylic acid |
| OpenEye OEToolkits | 1.9.2 | 5-(1-ethylindol-3-yl)-2-methyl-pyrazole-3-carboxylic acid |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=C(O)c1cc(nn1C)c3c2ccccc2n(c3)CC |
| InChI | InChI | 1.03 | InChI=1S/C15H15N3O2/c1-3-18-9-11(10-6-4-5-7-13(10)18)12-8-14(15(19)20)17(2)16-12/h4-9H,3H2,1-2H3,(H,19,20) |
| InChIKey | InChI | 1.03 | WCVZTBNDQWTCGE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCn1cc(c2cc(n(C)n2)C(O)=O)c3ccccc13 |
| SMILES | CACTVS | 3.385 | CCn1cc(c2cc(n(C)n2)C(O)=O)c3ccccc13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCn1cc(c2c1cccc2)c3cc(n(n3)C)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCn1cc(c2c1cccc2)c3cc(n(n3)C)C(=O)O |
