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[(8bS)-4,8b-dimethyl-3-(methylcarbamoyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate

PubChem CID: 3083935

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Compound Synonyms CHEMBL77799, BDBM50022773, Methyl-carbamic acid 3a,8-dimethyl-1-methylcarbamoyl-1,2,3,3a,8,8a-hexahydro-pyrrolo[2,3-b]indol-5-yl ester
Topological Polar Surface Area 73.9
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 23.0
Isotope Atom Count 0.0
Molecular Complexity 500.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id O42275
Iupac Name [(8bS)-4,8b-dimethyl-3-(methylcarbamoyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate
Prediction Hob 1.0
Xlogp 0.0
Molecular Formula C16H22N4O3
Prediction Swissadme 1.0
Inchi Key PYEMNABYODPRPP-VYIIXAMBSA-N
Fcsp3 0.5
Logs -3.736
Rotatable Bond Count 2.0
Logd 1.269
Compound Name [(8bS)-4,8b-dimethyl-3-(methylcarbamoyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate
Prediction Hob Swissadme 1.0
Exact Mass 318.169
Formal Charge 0.0
Monoisotopic Mass 318.169
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 318.37
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -3.3650808782608697
Inchi InChI=1S/C16H22N4O3/c1-16-7-8-20(14(21)17-2)13(16)19(4)12-6-5-10(9-11(12)16)23-15(22)18-3/h5-6,9,13H,7-8H2,1-4H3,(H,17,21)(H,18,22)/t13?,16-/m0/s1
Smiles C[C@@]12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C(=O)NC
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aesculus Turbinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Anisodus Tanguticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Bidens Tripartita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Citrus Limonia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Erica Vagans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Euphorbia Lathyris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Fraxinus Chinensis (Plant) Rel Props:Source_db:npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Fraxinus Ornus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Koelpinia Linearis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Melilotus Officinalis (Plant) Rel Props:Source_db:npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Periploca Graeca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Physostigma Venenosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Sedum Ewersii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Solanum Virginianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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