XTK
Summary
| Name: | 4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-7-methyl-1H-indole-2-carbonitrile |
| Formula: | C17 H23 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 301.383 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | 4-[(2S)-3-(tert-butylamino)-2-oxidanyl-propoxy]-7-methyl-1H-indole-2-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C17H23N3O2/c1-11-5-6-15(14-7-12(8-18)20-16(11)14)22-10-13(21)9-19-17(2,3)4/h5-7,13,19-21H,9-10H2,1-4H3/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | NDCOGBYMSDLXAU-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(OC[C@@H](O)CNC(C)(C)C)c2cc([nH]c12)C#N |
| SMILES | CACTVS | 3.385 | Cc1ccc(OC[CH](O)CNC(C)(C)C)c2cc([nH]c12)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1ccc(c2c1[nH]c(c2)C#N)OC[C@H](CNC(C)(C)C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ccc(c2c1[nH]c(c2)C#N)OCC(CNC(C)(C)C)O |
