1-[[(2R,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]methyl]-2,9-dihydropyrido[3,4-b]indol-7-one
PubChem CID: 54611444
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| Compound Synonyms | CHEMBL2003090, NSC703771, NSC-703771 |
|---|---|
| Topological Polar Surface Area | 60.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[[(2R,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]methyl]-2,9-dihydropyrido[3,4-b]indol-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C29H28N4O |
| Prediction Swissadme | 0.0 |
| Inchi Key | KQQKDNVPESYGBB-JKCZZUPASA-N |
| Fcsp3 | 0.2758620689655172 |
| Logs | -4.514 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.018 |
| Compound Name | 1-[[(2R,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]methyl]-2,9-dihydropyrido[3,4-b]indol-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.226 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 448.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.577857529411766 |
| Inchi | InChI=1S/C29H28N4O/c1-2-17-16-33-12-10-23-20-5-3-4-6-24(20)31-29(23)27(33)14-18(17)13-26-28-22(9-11-30-26)21-8-7-19(34)15-25(21)32-28/h2-9,11,15,18,27,30-32H,10,12-14,16H2,1H3/b17-2-/t18-,27-/m0/s1 |
| Smiles | C/C=C\1/CN2CCC3=C([C@@H]2C[C@@H]1CC4=C5C(=C6C=CC(=O)C=C6N5)C=CN4)NC7=CC=CC=C37 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Usambarensis (Plant) Rel Props:Source_db:cmaup_ingredients