methyl (E)-4-[(3aS,8bR)-6-methoxy-3-methyl-7-oxo-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-enoate
PubChem CID: 162924510
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| Topological Polar Surface Area | 68.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 717.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (E)-4-[(3aS,8bR)-6-methoxy-3-methyl-7-oxo-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-enoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Is Pains | True |
| Molecular Formula | C18H22N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BCPYMUNICRSYEX-XZTWVYALSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 5.0 |
| Compound Name | methyl (E)-4-[(3aS,8bR)-6-methoxy-3-methyl-7-oxo-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.158 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 330.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3458808000000007 |
| Inchi | InChI=1S/C18H22N2O4/c1-11(16(22)24-4)5-6-18-7-8-20(2)17(18)19-13-10-15(23-3)14(21)9-12(13)18/h5,9-10,17H,6-8H2,1-4H3/b11-5+/t17-,18-/m1/s1 |
| Smiles | C/C(=C\C[C@]12CCN([C@H]1N=C3C2=CC(=O)C(=C3)OC)C)/C(=O)OC |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helenium Puberulum (Plant) Rel Props:Source_db:cmaup_ingredients