(2S,5S)-5-[2-[2-(1H-indol-3-yl)ethylamino]propan-2-yl]-2-methylcyclohexan-1-one
PubChem CID: 102483380
Connections displayed (default: 10).
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| Topological Polar Surface Area | 44.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,5S)-5-[2-[2-(1H-indol-3-yl)ethylamino]propan-2-yl]-2-methylcyclohexan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C20H28N2O |
| Prediction Swissadme | 1.0 |
| Inchi Key | YKGQTGZOJCRHNO-HOCLYGCPSA-N |
| Fcsp3 | 0.55 |
| Logs | -2.285 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.5 |
| Compound Name | (2S,5S)-5-[2-[2-(1H-indol-3-yl)ethylamino]propan-2-yl]-2-methylcyclohexan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.22 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 312.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9354986173913042 |
| Inchi | InChI=1S/C20H28N2O/c1-14-8-9-16(12-19(14)23)20(2,3)22-11-10-15-13-21-18-7-5-4-6-17(15)18/h4-7,13-14,16,21-22H,8-12H2,1-3H3/t14-,16-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H](CC1=O)C(C)(C)NCCC2=CNC3=CC=CC=C32 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dictamnus Caucasicus (Plant) Rel Props:Source_db:cmaup_ingredients