2-methoxy-1-(9H-pyrido(3,4-b)indol-1-yl)ethanone
PubChem CID: 183645
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 123520-94-5, 2-Methoxy-1-(9H-pyrido(3,4-b)indol-1-yl)ethanone, 2-methoxy-1-(9H-pyrido[3,4-b]indol-1-yl)ethanone, DTXSID00154032, 2-Methoxy-1-(9h-pyrido[3,4-b]indol-1-yl)-ethanone, DTXCID7076523, DB-347194 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | COCC=O)cncccc6[nH]cc5cccc6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CNCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methoxy-1-(9H-pyrido[3,4-b]indol-1-yl)ethanone |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H12N2O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1cnccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KGXNMZDNPKYEHN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1428571428571428 |
| Logs | -3.709 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.021 |
| Synonyms | arenarine a |
| Esol Class | Soluble |
| Functional Groups | COC, cC(C)=O, c[nH]c, cnc |
| Compound Name | 2-methoxy-1-(9H-pyrido(3,4-b)indol-1-yl)ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 240.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.09 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 240.26 |
| 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 | -3.0646688444444448 |
| Inchi | InChI=1S/C14H12N2O2/c1-18-8-12(17)14-13-10(6-7-15-14)9-4-2-3-5-11(9)16-13/h2-7,16H,8H2,1H3 |
| Smiles | COCC(=O)C1=NC=CC2=C1NC3=CC=CC=C23 |
| 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 Arenaria Kansuensis (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Schrenkiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all