XUN
Summary
| Name: | (2S)-1-(2,3-dimethyl-1H-indol-1-yl)-3-{[(1S,2S)-2-methylcyclohexyl]amino}propan-2-ol |
| Formula: | C20 H30 N2 O |
| Formal charge: | 0 |
| Formula weight: | 314.465 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-1-(2,3-dimethyl-1H-indol-1-yl)-3-{[(1S,2S)-2-methylcyclohexyl]amino}propan-2-ol |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-1-(2,3-dimethylindol-1-yl)-3-[[(1~{S},2~{S})-2-methylcyclohexyl]amino]propan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC1CCCCC1NCC(O)Cn1c2ccccc2c(C)c1C |
| InChI | InChI | 1.06 | InChI=1S/C20H30N2O/c1-14-8-4-6-10-19(14)21-12-17(23)13-22-16(3)15(2)18-9-5-7-11-20(18)22/h5,7,9,11,14,17,19,21,23H,4,6,8,10,12-13H2,1-3H3/t14-,17-,19-/m0/s1 |
| InChIKey | InChI | 1.06 | GDDCYANZONIPGV-FNHZYXHNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CCCC[C@@H]1NC[C@H](O)Cn2c(C)c(C)c3ccccc23 |
| SMILES | CACTVS | 3.385 | C[CH]1CCCC[CH]1NC[CH](O)Cn2c(C)c(C)c3ccccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(n(c2c1cccc2)C[C@H](CN[C@H]3CCCC[C@@H]3C)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(n(c2c1cccc2)CC(CNC3CCCCC3C)O)C |
