1-Ethyl-4-methoxy-9H-pyrido[3,4-b]indole
PubChem CID: 5317256
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Crenatine, 26585-14-8, 1-Ethyl-4-methoxy-9H-pyrido[3,4-b]indole, 9H-Pyrido(3,4-b)indole, 1-ethyl-4-methoxy-, Crenatin, 1-Ethyl-4-methoxy-9H-pyrido[3,4-b]indole, 1-Ethyl-4-methoxy-beta-carboline, Crenatin, 1-Ethyl-4-methoxy-beta-carboline, CHEMBL3400668, DTXSID90181150, LWWRUTVIAQDHRE-UHFFFAOYSA-N, BBA58514, HY-N3640, AKOS032948100, FS-9689, CS-0023984, 1-Ethyl-9H-beta-carbolin-4-yl methyl ether #, 1-Ethyl-4-methoxy-9H-pyrido[3,4-b]indole, 1-Ethyl-4-methoxy--carboline, Crenatin |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | CCcncccc6[nH]cc5cccc6)))))))))OC |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CNCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 271.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031 |
| Iupac Name | 1-ethyl-4-methoxy-9H-pyrido[3,4-b]indole |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H14N2O |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1cnccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LWWRUTVIAQDHRE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2142857142857142 |
| Logs | -3.047 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.124 |
| Synonyms | 1-ethyl-4-methoxy-beta-carboline(crenatine), crenatine |
| Esol Class | Soluble |
| Functional Groups | cOC, c[nH]c, cnc |
| Compound Name | 1-Ethyl-4-methoxy-9H-pyrido[3,4-b]indole |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 226.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.111 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 226.27 |
| 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 | -3.6424121529411764 |
| Inchi | InChI=1S/C14H14N2O/c1-3-10-14-13(12(17-2)8-15-10)9-6-4-5-7-11(9)16-14/h4-8,16H,3H2,1-2H3 |
| Smiles | CCC1=NC=C(C2=C1NC3=CC=CC=C32)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 Ailanthus Altissima (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Ailanthus Triphysa (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Celastrus Dispermus (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Celastrus Flagellaris (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Celastrus Monospermus (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Celastrus Orbiculatus (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Celastrus Paniculatus (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Celastrus Scandens (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Celastrus Vulcanicola (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Pachyrrhizus Angulatus (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Picrasma Ailanthoides (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Picrasma Crenata (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Picrasma Excelsa (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Picrasma Javanica (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042138 - 16. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all