SCS-C005276
2,7-dibromo-9H-carbazole
Pathway: Alkaloids
Superclass: Tryptophan alkaloids
Class: Carboline 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
Kyrtuthrix maculans
(NA)
Kingdom
Bacillati
Phylum
Cyanobacteriota
Class
Cyanophyceae
Order
Nostocales
Family
Rivulariaceae
Genus
Kyrtuthrix
Species
Kyrtuthrix maculans
Hong Kong
DOI:
10.1016/s0031-9422(99)00226-5
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
325.0 Da
Threshold ≤ 500
ALogP
4.85
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
0
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C12H7Br2N
Molecular Weight:
325.0030 Da
SMILES:
Brc1ccc2c(c1)[nH]c1cc(Br)ccc12
InChIKey:
QPTWWBLGJZWRAV-UHFFFAOYSA-N
InChI:
InChI=1S/C12H7Br2N/c13-7-1-3-9-10-4-2-8(14)6-12(10)15-11(9)5-7/h1-6,15H
Calculated Properties
ALogP:
4.846 lipophilicity
TPSA:
15.79 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
0
Rotatable Bonds:
0
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005276
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Tryptophan alkaloids
NPClassifier Class:
Carboline alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.