SCS-C005416
2,3,4,6-tetrabromo-1-methyl-1H-indole
Pathway: 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 decumbens
(marine red alga)
Kingdom
NA
Phylum
Rhodophyta
Class
Florideophyceae
Order
Ceramiales
Family
Rhodomelaceae
Genus
Laurencia
Species
Laurencia decumbens
Guangdong coast
DOI:
10.1002/hlca.200790181
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
446.8 Da
Threshold ≤ 500
ALogP
5.23
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C9H5Br4N
Molecular Weight:
446.7620 Da
SMILES:
Cn1c(Br)c(Br)c2c(Br)cc(Br)cc21
InChIKey:
DOZDSURIWXQFDW-UHFFFAOYSA-N
InChI:
InChI=1S/C9H5Br4N/c1-14-6-3-4(10)2-5(11)7(6)8(12)9(14)13/h2-3H,1H3
Calculated Properties
ALogP:
5.228 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-C005416
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.