1-(4-Methoxy-9H-beta-carbolin-1-yl)ethane-1,2-diol
PubChem CID: 21680077
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| Compound Synonyms | 77369-99-4, 1-(4-Methoxy-9H-pyrido[3,4-b]indol-1-yl)ethane-1,2-diol, DTXSID00616928, 1-(4-Methoxy-9H-beta-carbolin-1-yl)ethane-1,2-diol, CHEMBL3400673, DTXCID40567682 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | OCCcncccc6[nH]cc5cccc6)))))))))OC))))))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CNCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 315.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)ethane-1,2-diol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H14N2O3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1cnccc12 |
| Inchi Key | QPLPZWZBBAMMRR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1-(1',2'-dihydroxyethyl)-4-methoxy-beta-carboline, 1-(1',2'-dihydroxyethyl)-4-methoxy-beta-carboline (ii) |
| Esol Class | Soluble |
| Functional Groups | CO, cOC, c[nH]c, cnc |
| Compound Name | 1-(4-Methoxy-9H-beta-carbolin-1-yl)ethane-1,2-diol |
| Exact Mass | 258.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.1 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 258.269 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H14N2O3/c1-19-11-6-15-13(10(18)7-17)14-12(11)8-4-2-3-5-9(8)16-14/h2-6,10,16-18H,7H2,1H3 |
| Smiles | COC1=CN=C(C2=C1C3=CC=CC=C3N2)C(CO)O |
| 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:https://doi.org/10.15482/usda.adc/1239279