K5K
Summary
| Name: | 2-[4-[(1~{S})-1-[[4,5-bis(chloranyl)-1,6-dimethyl-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]phenyl]sulfonylethanoic acid |
| Formula: | C21 H20 Cl2 N2 O6 S |
| Formal charge: | 0 |
| Formula weight: | 499.364 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[4-[(1~{S})-1-[[4,5-bis(chloranyl)-1,6-dimethyl-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]phenyl]sulfonylethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H20Cl2N2O6S/c1-11-7-16-14(20(23)19(11)22)8-17(25(16)2)21(29)24-15(9-26)12-3-5-13(6-4-12)32(30,31)10-18(27)28/h3-8,15,26H,9-10H2,1-2H3,(H,24,29)(H,27,28)/t15-/m1/s1 |
| InChIKey | InChI | 1.03 | CJEJFFCPVBZSIE-OAHLLOKOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1c(cc2c(Cl)c(Cl)c(C)cc12)C(=O)N[C@H](CO)c3ccc(cc3)[S](=O)(=O)CC(O)=O |
| SMILES | CACTVS | 3.385 | Cn1c(cc2c(Cl)c(Cl)c(C)cc12)C(=O)N[CH](CO)c3ccc(cc3)[S](=O)(=O)CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc2c(cc(n2C)C(=O)N[C@H](CO)c3ccc(cc3)S(=O)(=O)CC(=O)O)c(c1Cl)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc2c(cc(n2C)C(=O)NC(CO)c3ccc(cc3)S(=O)(=O)CC(=O)O)c(c1Cl)Cl |
