SCS-C003128
3,5,6-Tribromo-N-methyl-1H-indole
Pathway: Alkaloids
Superclass: Histidine alkaloids
Class: Imidazole alkaloids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Laurencia similis
(NA)
Kingdom
NA
Phylum
Rhodophyta
Class
Florideophyceae
Order
Ceramiales
Family
Rhodomelaceae
Genus
Laurencia
Species
Laurencia similis
Hainan Island
DOI:
10.1002/hlca.200790044
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
367.9 Da
Threshold ≤ 500
ALogP
4.47
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C9H6Br3N
Molecular Weight:
367.8660 Da
SMILES:
Cn1cc(Br)c2cc(Br)c(Br)cc21
InChIKey:
SLHFBXVNOUNRQV-UHFFFAOYSA-N
InChI:
InChI=1S/C9H6Br3N/c1-13-4-8(12)5-2-6(10)7(11)3-9(5)13/h2-4H,1H3
Calculated Properties
ALogP:
4.466 lipophilicity
TPSA:
4.93 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
1
Rotatable Bonds:
0
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1111 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003128
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Histidine alkaloids
NPClassifier Class:
Imidazole alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.