YR8
Summary
| Name: | 3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-7-[(1~{S})-1-(piperidin-4-ylmethoxy)ethyl]-1~{H}-indole-2-carboxylic acid |
| Formula: | C25 H29 F N2 O5 S |
| Formal charge: | 0 |
| Formula weight: | 488.572 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-7-[(1~{S})-1-(piperidin-4-ylmethoxy)ethyl]-1~{H}-indole-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H29FN2O5S/c1-15(33-13-16-8-10-27-11-9-16)19-4-3-5-20-22(24(25(29)30)28-23(19)20)17-6-7-18(21(26)12-17)14-34(2,31)32/h3-7,12,15-16,27-28H,8-11,13-14H2,1-2H3,(H,29,30)/t15-/m0/s1 |
| InChIKey | InChI | 1.06 | SWCGWGMQDNKNCV-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](OCC1CCNCC1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4 |
| SMILES | CACTVS | 3.385 | C[CH](OCC1CCNCC1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)OCC4CCNCC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)OCC4CCNCC4 |
