2-[(2S,4R,5R)-5-ethyl-2-[3-(2-hydroxyethyl)-1H-indol-2-yl]-1-methylpiperidin-4-yl]ethanol
PubChem CID: 14659188
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC3CCCCC3C2)CC1 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | OCC[C@H]C[C@H]NC[C@@H]6CC))))C))c[nH]ccc5CCO))))cccc6 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC(C2CC3CCCCC3N2)NC1 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(2S,4R,5R)-5-ethyl-2-[3-(2-hydroxyethyl)-1H-indol-2-yl]-1-methylpiperidin-4-yl]ethanol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H30N2O2 |
| Scaffold Graph Node Bond Level | c1ccc2[nH]c(C3CCCCN3)cc2c1 |
| Inchi Key | HZMFGUSSYMUJTR-DOXZYTNZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | guettardine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, c[nH]c |
| Compound Name | 2-[(2S,4R,5R)-5-ethyl-2-[3-(2-hydroxyethyl)-1H-indol-2-yl]-1-methylpiperidin-4-yl]ethanol |
| Exact Mass | 330.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.231 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 330.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H30N2O2/c1-3-14-13-22(2)19(12-15(14)8-10-23)20-17(9-11-24)16-6-4-5-7-18(16)21-20/h4-7,14-15,19,21,23-24H,3,8-13H2,1-2H3/t14-,15-,19-/m0/s1 |
| Smiles | CC[C@H]1CN([C@@H](C[C@@H]1CCO)C2=C(C3=CC=CC=C3N2)CCO)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cinchona Calisaya (Plant) Rel Props:Reference:ISBN:9788172361792