Bruceolline E
PubChem CID: 56945466
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| Compound Synonyms | Bruceolline E, CHEBI:68926, 3,3-dimethyl-3,4-dihydrocyclopenta[b]indole-1,2-dione, 3,3-dimethyl-4H-cyclopenta(b)indole-1,2-dione, 3,3-dimethyl-4H-cyclopenta[b]indole-1,2-dione, 3,3-dimethyl-3,4-dihydrocyclopenta(b)indole-1,2-dione, CHEMBL1922996, Q27137281 |
|---|---|
| Topological Polar Surface Area | 49.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 361.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3,3-dimethyl-4H-cyclopenta[b]indole-1,2-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Is Pains | True |
| Molecular Formula | C13H11NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ARBFRFGYYIWHSN-UHFFFAOYSA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -4.095 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.63 |
| Compound Name | Bruceolline E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 213.079 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 213.079 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 213.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8509132 |
| Inchi | InChI=1S/C13H11NO2/c1-13(2)11-9(10(15)12(13)16)7-5-3-4-6-8(7)14-11/h3-6,14H,1-2H3 |
| Smiles | CC1(C2=C(C3=CC=CC=C3N2)C(=O)C1=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all