7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-9-ium
PubChem CID: 22382
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| Compound Synonyms | 6028-02-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Deep Smiles | COcccc-cc[NH2+]c5c9)))cC)ncc6.[Cl-] |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CNCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 258.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-9-ium, chloride |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H13ClN2O |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[NH2+]c1cnccc1-2 |
| Inchi Key | VNPLYCKZIUTKJM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 7-methoxy-1-methyl-beta-carboline |
| Esol Class | Moderately soluble |
| Functional Groups | [Cl-], cOC, c[NH2+]c, cnc |
| Compound Name | 7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-9-ium, chloride |
| Exact Mass | 248.072 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.072 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.71 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H12N2O.ClH/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13, /h3-7,15H,1-2H3, 1H |
| Smiles | CC1=NC=CC2=C1[NH2+]C3=C2C=CC(=C3)OC.[Cl-] |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Passiflora Edulis (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729