XC6
Summary
| Name: | 7-[(1~{S})-1-acetyloxyethyl]-3-[3-fluoranyl-4-(sulfamoylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
| Formula: | C20 H19 F N2 O6 S |
| Formal charge: | 0 |
| Formula weight: | 434.438 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 7-[(1~{S})-1-acetyloxyethyl]-3-[3-fluoranyl-4-(sulfamoylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H19FN2O6S/c1-10(29-11(2)24)14-4-3-5-15-17(19(20(25)26)23-18(14)15)12-6-7-13(16(21)8-12)9-30(22,27)28/h3-8,10,23H,9H2,1-2H3,(H,25,26)(H2,22,27,28)/t10-/m0/s1 |
| InChIKey | InChI | 1.06 | HNIPLDLCNCGOBM-JTQLQIEISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](OC(C)=O)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(C[S](N)(=O)=O)c(F)c3 |
| SMILES | CACTVS | 3.385 | C[CH](OC(C)=O)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(C[S](N)(=O)=O)c(F)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)N)C(=O)O)OC(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)N)C(=O)O)OC(=O)C |
