4IJ
概要
| 表記: | 5-chloropyridin-3-yl 2,3-dihydro-1H-indole-4-carboxylate |
| 組成式: | C14 H11 Cl N2 O2 |
| 電荷: | 0 |
| 化学式量: | 274.702 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 | 5-chloropyridin-3-yl 2,3-dihydro-1H-indole-4-carboxylate |
| OpenEye OEToolkits | 2.0.7 | (5-chloranylpyridin-3-yl) 2,3-dihydro-1~{H}-indole-4-carboxylate |
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 | Clc1cc(cnc1)OC(=O)c1cccc2NCCc12 |
| InChI | InChI | 1.03 | InChI=1S/C14H11ClN2O2/c15-9-6-10(8-16-7-9)19-14(18)12-2-1-3-13-11(12)4-5-17-13/h1-3,6-8,17H,4-5H2 |
| InChIKey | InChI | 1.03 | JROSKNTUYSPHGX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1cncc(OC(=O)c2cccc3NCCc23)c1 |
| SMILES | CACTVS | 3.385 | Clc1cncc(OC(=O)c2cccc3NCCc23)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c2c(c1)NCC2)C(=O)Oc3cc(cnc3)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c2c(c1)NCC2)C(=O)Oc3cc(cnc3)Cl |
