SCS-C004765
7-bromo-1-(6-bromo-1H-indol-3-yl)-9H-carbazole
Pathway: Alkaloids
Superclass: Tryptophan alkaloids
Class: Carbazole alkaloids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Penares sp.
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Tetractinellida
Family
Geodiidae
Genus
Penares
Species
NA
South China Sea
DOI:
10.1016/j.tetlet.2012.08.148
· Tetrahedron Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
440.1 Da
Threshold ≤ 500
ALogP
6.99
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
0
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C20H12Br2N2
Molecular Weight:
440.1380 Da
SMILES:
Brc1ccc2c(-c3cccc4c3[nH]c3cc(Br)ccc34)c[nH]c2c1
InChIKey:
FPHFHIHWUPKCCL-UHFFFAOYSA-N
InChI:
InChI=1S/C20H12Br2N2/c21-11-5-7-14-17(10-23-18(14)8-11)16-3-1-2-15-13-6-4-12(22)9-19(13)24-20(15)16/h1-10,23-24H
Calculated Properties
ALogP:
6.994 lipophilicity
TPSA:
31.58 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
0
Rotatable Bonds:
1
Ring Count:
5
(5 aromatic)
Chiral Centers:
0
Fsp³:
0.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004765
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Tryptophan alkaloids
NPClassifier Class:
Carbazole alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.