methyl 3-ethyl-1-formyl-4-oxo-7,12-dihydro-6H-indolo[2,3-a]quinolizine-2-carboxylate
PubChem CID: 14804152
Connections displayed (default: 10).
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| Topological Polar Surface Area | 79.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 723.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-ethyl-1-formyl-4-oxo-7,12-dihydro-6H-indolo[2,3-a]quinolizine-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C20H18N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MWOVKITXUNUTME-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -5.613 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.534 |
| Compound Name | methyl 3-ethyl-1-formyl-4-oxo-7,12-dihydro-6H-indolo[2,3-a]quinolizine-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.127 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.329841876923077 |
| Inchi | InChI=1S/C20H18N2O4/c1-3-11-16(20(25)26-2)14(10-23)18-17-13(8-9-22(18)19(11)24)12-6-4-5-7-15(12)21-17/h4-7,10,21H,3,8-9H2,1-2H3 |
| Smiles | CCC1=C(C(=C2C3=C(CCN2C1=O)C4=CC=CC=C4N3)C=O)C(=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anthyllis Onobrychoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cryptocarya Lividula (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Pannonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ixeris Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Knautia Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Mitragyna Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Penstemon Gentianoides (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Picris Conyzoides (Plant) Rel Props:Source_db:cmaup_ingredients