6CU
Summary
| Name: | (6aS,9R,10R,10aS)-9-ethyl-10-isocyano-6,6,9-trimethyl-5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole |
| Synonyms: | 12-epi-fischerindole U |
| Formula: | C21 H26 N2 |
| Formal charge: | 0 |
| Formula weight: | 306.445 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (6aS,9R,10R,10aS)-9-ethyl-10-isocyano-6,6,9-trimethyl-5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole |
| OpenEye OEToolkits | 2.0.4 | (6~{a}~{S},9~{R},10~{R},10~{a}~{S})-9-ethyl-10-isocyano-6,6,9-trimethyl-5,6~{a},7,8,10,10~{a}-hexahydroindeno[2,1-b]indole |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCC4(CCC1C(c3c(C1(C)C)nc2c3cccc2)C4[N+]#[C-])C |
| InChI | InChI | 1.03 | InChI=1S/C21H26N2/c1-6-21(4)12-11-14-17(19(21)22-5)16-13-9-7-8-10-15(13)23-18(16)20(14,2)3/h7-10,14,17,19,23H,6,11-12H2,1-4H3/t14-,17-,19+,21+/m0/s1 |
| InChIKey | InChI | 1.03 | BWQHHWNHLMXCLS-QBGRRASTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@]1(C)CC[C@H]2[C@H]([C@H]1[N+]#[C-])c3c([nH]c4ccccc34)C2(C)C |
| SMILES | CACTVS | 3.385 | CC[C]1(C)CC[CH]2[CH]([CH]1[N+]#[C-])c3c([nH]c4ccccc34)C2(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CC[C@@]1(CC[C@H]2[C@H]([C@H]1[N+]#[C-])c3c4ccccc4[nH]c3C2(C)C)C |
| SMILES | OpenEye OEToolkits | 2.0.4 | CCC1(CCC2C(C1[N+]#[C-])c3c4ccccc4[nH]c3C2(C)C)C |
