[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate
PubChem CID: 23581807
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| Compound Synonyms | SMR000449286, MLS000758201, MLS001424124, HMS2051B14, HMS2232P24, HMS3371P06, HMS3393B14, CCG-101031, NC00281, PD002914 |
|---|---|
| Topological Polar Surface Area | 128.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 484.0 |
| 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, sulfuric acid |
| Prediction Hob | 1.0 |
| Molecular Formula | C15H23N3O6S |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLIODTIILSCNOH-LDCKTULKSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -2.931 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.68 |
| Compound Name | [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate, sulfuric acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 373.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 373.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 373.4 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1613722000000006 |
| Inchi | InChI=1S/C15H21N3O2.H2O4S/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2, 1-5(2,3)4/h5-6,9,13H,7-8H2,1-4H3,(H,16,19), (H2,1,2,3,4)/t13?,15-, /m0./s1 |
| Smiles | C[C@@]12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C.OS(=O)(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhamnus Virgata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients