SCS-C004479
6,7-dibromo-1,3-dimethyl-9H-carbazole
Pathway: Alkaloids
Superclass: Tryptophan alkaloids
Class: Carbazole 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
South China Sea
DOI:
10.1016/j.bmcl.2016.06.015
· Bioorganic & Medicinal Chemistry Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
353.1 Da
Threshold ≤ 500
ALogP
5.46
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
0
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C14H11Br2N
Molecular Weight:
353.0570 Da
SMILES:
Cc1cc(C)c2[nH]c3cc(Br)c(Br)cc3c2c1
InChIKey:
SQFJEERMJPPFEA-UHFFFAOYSA-N
InChI:
InChI=1S/C14H11Br2N/c1-7-3-8(2)14-10(4-7)9-5-11(15)12(16)6-13(9)17-14/h3-6,17H,1-2H3
Calculated Properties
ALogP:
5.463 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:
0.1429 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004479
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.