SCS-C003816
2,5,6-tribromo-3-(2,5,6-tribromo-1H-indol-3-yl)-1H-indole
Pathway: 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
Laurencia similis
(NA)
Kingdom
NA
Phylum
Rhodophyta
Class
Florideophyceae
Order
Ceramiales
Family
Rhodomelaceae
Genus
Laurencia
Species
Laurencia similis
Sanya Bay
DOI:
10.1016/j.cclet.2008.12.016
· Chinese Chemical Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
705.7 Da
Threshold ≤ 500
ALogP
8.89
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
0
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C16H6Br6N2
Molecular Weight:
705.6620 Da
SMILES:
Brc1cc2[nH]c(Br)c(-c3c(Br)[nH]c4cc(Br)c(Br)cc34)c2cc1Br
InChIKey:
ZQOXPZDLUIJSBJ-UHFFFAOYSA-N
InChI:
InChI=1S/C16H6Br6N2/c17-7-1-5-11(3-9(7)19)23-15(21)13(5)14-6-2-8(18)10(20)4-12(6)24-16(14)22/h1-4,23-24H
Calculated Properties
ALogP:
8.891 lipophilicity
TPSA:
31.58 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
0
Rotatable Bonds:
1
Ring Count:
4
(4 aromatic)
Chiral Centers:
0
Fsp³:
0.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003816
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.