General Characteristics
2D structure
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