[(8bS)-4,8b-dimethyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl] N-methylcarbamate
PubChem CID: 3084319
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| Compound Synonyms | CHEMBL74089, 19573-10-5, [(8bS)-4,8b-dimethyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl] N-methylcarbamate, N8-Norphysostigmine, (-)-Norphysostigmine, (-)-N1-norphysostigmine, BDBM10687, DTXSID80941346, (3aS)-3a,8-dimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-methylcarbamate, 3a,8-Dimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl hydrogen methylcarbonimidate, Pyrrolo(2,3-b)indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a-dimethyl-, methylcarbamate (ester), (3aS-cis)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 53.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC12 |
| Np Classifier Class | Pyrroloindole alkaloids |
| Deep Smiles | CN=COcccccc6)[C@]C)CCNC5N8C)))))))))))))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1NCCC12 |
| Classyfire Subclass | Pyrroloindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(8bS)-4,8b-dimethyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl] N-methylcarbamate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H19N3O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)NC1NCCC21 |
| Inchi Key | DWMBEPKCENULIA-PYMCNQPYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | n-8-norphysostigmine |
| Esol Class | Soluble |
| Functional Groups | cN(C)C(C)NC, cOC(O)=NC |
| Compound Name | [(8bS)-4,8b-dimethyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl] N-methylcarbamate |
| Exact Mass | 261.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 261.148 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 261.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H19N3O2/c1-14-6-7-16-12(14)17(3)11-5-4-9(8-10(11)14)19-13(18)15-2/h4-5,8,12,16H,6-7H2,1-3H3,(H,15,18)/t12?,14-/m0/s1 |
| Smiles | C[C@@]12CCNC1N(C3=C2C=C(C=C3)OC(=O)NC)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 Physostigma Venenosum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279