1-[2-(diethylamino)ethyl]-4-methoxy-9H-pyrido[3,4-b]indol-8-ol
PubChem CID: 5320554
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | CCNCCcncccc6[nH]cc5cccc6O))))))))))OC))))))))CC |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CNCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 377.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[2-(diethylamino)ethyl]-4-methoxy-9H-pyrido[3,4-b]indol-8-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H23N3O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1cnccc12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WHNDNAFSCNSTCW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3888888888888889 |
| Logs | -2.279 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.803 |
| Synonyms | picrasidine k |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, cO, cOC, c[nH]c, cnc |
| Compound Name | 1-[2-(diethylamino)ethyl]-4-methoxy-9H-pyrido[3,4-b]indol-8-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 313.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 313.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 313.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.695347069565218 |
| Inchi | InChI=1S/C18H23N3O2/c1-4-21(5-2)10-9-13-18-16(15(23-3)11-19-13)12-7-6-8-14(22)17(12)20-18/h6-8,11,20,22H,4-5,9-10H2,1-3H3 |
| Smiles | CCN(CC)CCC1=NC=C(C2=C1NC3=C2C=CC=C3O)OC |
| Nring | 3.0 |
| 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 Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all