2-ethyl-1,3-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-6-carboxylic acid
PubChem CID: 10403730
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C3CCCCC3CCC21 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | CCccC)c[n+]c-c[nH]ccc5CC9C=O)O)))))cccc6))))))))c6C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C2CCN2CCCCC12 |
| Classyfire Subclass | Pyridoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 496.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethyl-1,3-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-6-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H21N2O2+ |
| Scaffold Graph Node Bond Level | c1cc[n+]2c(c1)-c1[nH]c3ccccc3c1CC2 |
| Inchi Key | QBLWCDAQUPVYLI-UHFFFAOYSA-O |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | javacarboline |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, c[n+](c)C, c[nH]c |
| Compound Name | 2-ethyl-1,3-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-6-carboxylic acid |
| Exact Mass | 321.16 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 321.16 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 321.4 |
| 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/C20H20N2O2/c1-4-13-11(2)10-22-17(20(23)24)9-15-14-7-5-6-8-16(14)21-18(15)19(22)12(13)3/h5-8,10,17H,4,9H2,1-3H3,(H,23,24)/p+1 |
| Smiles | CCC1=C(C2=[N+](C=C1C)C(CC3=C2NC4=CC=CC=C34)C(=O)O)C |
| 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 Picrasma Javanica (Plant) Rel Props:Reference:ISBN:9788172362461