Trigonostemonine E
PubChem CID: 57401814
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| Compound Synonyms | Trigonostemonine E, 1-(7-methoxyquinolin-4-yl)-4,9-dihydro-3H-pyrido(3,4-b)indole, 1-(7-methoxyquinolin-4-yl)-4,9-dihydro-3H-pyrido[3,4-b]indole, CHEMBL1957114 |
|---|---|
| Topological Polar Surface Area | 50.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(7-methoxyquinolin-4-yl)-4,9-dihydro-3H-pyrido[3,4-b]indole |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C21H17N3O |
| Prediction Swissadme | 0.0 |
| Inchi Key | NLVZCPMCDXOEPT-UHFFFAOYSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -5.363 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.347 |
| Compound Name | Trigonostemonine E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 327.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.137 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 327.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.820199400000001 |
| Inchi | InChI=1S/C21H17N3O/c1-25-13-6-7-15-16(8-10-22-19(15)12-13)20-21-17(9-11-23-20)14-4-2-3-5-18(14)24-21/h2-8,10,12,24H,9,11H2,1H3 |
| Smiles | COC1=CC2=NC=CC(=C2C=C1)C3=NCCC4=C3NC5=CC=CC=C45 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trigonostemon Howii (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Trigonostemon Lii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Trigonostemon Reidioides (Plant) Rel Props:Reference: