S78
Summary
| Name: | 2-((1-benzyl-1H-indol-4-yl)oxy)-N-((1-(tert-butoxycarbonyl)piperidin-3-yl)methyl)ethan-1-aminium |
| Synonyms: | [(3~{R})-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl-[2-[1-(phenylmethyl)indol-4-yl]oxyethyl]azanium |
| Formula: | C28 H38 N3 O3 |
| Formal charge: | 1 |
| Formula weight: | 464.62 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(3~{R})-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl-[2-[1-(phenylmethyl)indol-4-yl]oxyethyl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C28H37N3O3/c1-28(2,3)34-27(32)31-16-8-11-23(21-31)19-29-15-18-33-26-13-7-12-25-24(26)14-17-30(25)20-22-9-5-4-6-10-22/h4-7,9-10,12-14,17,23,29H,8,11,15-16,18-21H2,1-3H3/p+1/t23-/m1/s1 |
| InChIKey | InChI | 1.03 | JFPVRNAGSDCRRM-HSZRJFAPSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)N1CCC[C@H](C[NH2+]CCOc2cccc3n(Cc4ccccc4)ccc23)C1 |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)N1CCC[CH](C[NH2+]CCOc2cccc3n(Cc4ccccc4)ccc23)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)N1CCC[C@@H](C1)C[NH2+]CCOc2cccc3c2ccn3Cc4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)N1CCCC(C1)C[NH2+]CCOc2cccc3c2ccn3Cc4ccccc4 |
