5,6,11,12-Tetrahydropyrrolo[1',2':1,2]azepino[4,5-b]indole-3-carbaldehyde
PubChem CID: 145976590
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4204855, 5,6,11,12-tetrahydropyrrolo[1',2':1,2]azepino[4,5-b]indole-3-carbaldehyde |
|---|---|
| Topological Polar Surface Area | 37.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 359.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,17-diazatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),3,5,11,13,15-hexaene-6-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C16H14N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MDQZFCLIEVPXEO-UHFFFAOYSA-N |
| Fcsp3 | 0.1875 |
| Logs | -3.759 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.908 |
| Compound Name | 5,6,11,12-Tetrahydropyrrolo[1',2':1,2]azepino[4,5-b]indole-3-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.111 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 250.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4776293578947364 |
| Inchi | InChI=1S/C16H14N2O/c19-10-12-6-5-11-9-16-14(7-8-18(11)12)13-3-1-2-4-15(13)17-16/h1-6,10,17H,7-9H2 |
| Smiles | C1CN2C(=CC=C2C=O)CC3=C1C4=CC=CC=C4N3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients