General Characteristics
| NatID | 1771 |
| Common Name | NatID_1771 |
| Molecular Formula | C17H10Br5N3O |
| Chemical Class | Indoles and derivatives > N-alkylindoles |
| Molecular Weight | 666.674 g/mol |
| Other names | 1609960-21-5 |
Representations
| Smiles | Cn1cc(-c2c(Br)n(C)c3ccc(Br)cc23)n2c(Br)c(Br)c(Br)c2c1=O |
| Inchi | InChI=1S/C17H10Br5N3O/c1-23-6-10(25-14(17(23)26)12(19)13(20)16(25)22)11-8-5-7(18)3-4-9(8)24(2)15(11)21/h3-6H,1-2H3 |
| Inchi Key | PUQKHQHDORHGNU-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 6.61 |
| TPSA | 31.34 |
| HBD | 0 |
| HBA | 4 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 4 |
| Heavy Atoms | 26 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 3 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10496 | Aspidostoma giganteum | No | Low | Patiño C, L. P., Muniain, C., Knott, M. E., Puricelli, L., & Palermo, J. A. (2014). Bromopyrrole Alkaloids Isolated from the Patagonian Bryozoan Aspidostoma giganteum. Journal of Natural Products, 77(5), 1170–1178. https://doi.org/10.1021/np500012y |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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