N-methylcarbamic acid [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] ester
PubChem CID: 11403114
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| Compound Synonyms | CHEMBL306319, N-methylcarbamic acid [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] ester, [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate, Physostigmine Carbamate 15a, SCHEMBL4104619, BDBM10608, CHEBI:94369, HMS3369H20, PD062262, SR-01000597972, SR-01000597972-1, BRD-A37052580-059-07-6, Q27166209, (3aS)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-methylcarbamate |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Is Pains | False |
| Molecular Formula | C15H21N3O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PIJVFDBKTWXHHD-WUJWULDRSA-N |
| Fcsp3 | 0.5333333333333333 |
| Rotatable Bond Count | 2.0 |
| Compound Name | N-methylcarbamic acid [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] ester |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 275.163 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 275.163 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 275.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5665824 |
| Inchi | InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13?,15-/m0/s1 |
| Smiles | C[C@@]12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Senna Tora (Plant) Rel Props:Source_db:cmaup_ingredients