OAU
Summary
| Name: | 3-[(1~{S},2~{R},3~{S},6~{S})-3-ethenyl-2-isocyano-3-methyl-6-prop-1-en-2-yl-cyclohexyl]-1~{H}-indole |
| Synonyms: | 12-epi-hapalindole C isoniltrile 3-[(1R,2S,3R,6R)-3-ethenyl-2-isocyano-3-methyl-6-prop-1-en-2-ylcyclohexyl]-1H-indole |
| Formula: | C21 H24 N2 |
| Formal charge: | 0 |
| Formula weight: | 304.429 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | 3-[(1~{S},2~{R},3~{S},6~{S})-3-ethenyl-2-isocyano-3-methyl-6-prop-1-en-2-yl-cyclohexyl]-1~{H}-indole |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H24N2/c1-6-21(4)12-11-15(14(2)3)19(20(21)22-5)17-13-23-18-10-8-7-9-16(17)18/h6-10,13,15,19-20,23H,1-2,11-12H2,3-4H3/t15-,19+,20-,21-/m1/s1 |
| InChIKey | InChI | 1.06 | KGWATBYKCMCFLC-CGRMTHRGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=C)[C@H]1CC[C@@](C)(C=C)[C@H]([N+]#[C-])[C@@H]1c2c[nH]c3ccccc23 |
| SMILES | CACTVS | 3.385 | CC(=C)[CH]1CC[C](C)(C=C)[CH]([N+]#[C-])[CH]1c2c[nH]c3ccccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(=C)[C@H]1CC[C@@]([C@@H]([C@@H]1c2c[nH]c3c2cccc3)[N+]#[C-])(C)C=C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(=C)C1CCC(C(C1c2c[nH]c3c2cccc3)[N+]#[C-])(C)C=C |
