I5X
Summary
| Name: | ~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-3-methylsulfanyl-propyl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide |
| Formula: | C23 H28 N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 424.559 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-3-methylsulfanyl-propyl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C23H28N4O2S/c1-13-19-17(11-23(2,3)12-18(19)28)24-20(13)22(29)27-16(9-10-30-4)21-25-14-7-5-6-8-15(14)26-21/h5-8,16,24H,9-12H2,1-4H3,(H,25,26)(H,27,29)/t16-/m0/s1 |
| InChIKey | InChI | 1.03 | MANBWNSTKHJLJI-INIZCTEOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSCC[C@H](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)c3[nH]c4ccccc4n3 |
| SMILES | CACTVS | 3.385 | CSCC[CH](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)c3[nH]c4ccccc4n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c2c([nH]c1C(=O)N[C@@H](CCSC)c3[nH]c4ccccc4n3)CC(CC2=O)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c2c([nH]c1C(=O)NC(CCSC)c3[nH]c4ccccc4n3)CC(CC2=O)(C)C |
