SCS-C005417
5-bromo-3-(5-bromo-4-chloro-7-methoxy-1H-indol-3-yl)-4-chloro-7-methoxy-1H-indole
Pathway: Alkaloids
Superclass: Tryptophan 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
Chaetomorpha basiretrorsa
(NA)
Kingdom
Viridiplantae
Phylum
Chlorophyta
Class
Ulvophyceae
Order
Cladophorales
Family
Cladophoraceae
Genus
Chaetomorpha
Species
Chaetomorpha basiretrorsa
Guangdong coast
DOI:
10.1039/b603047p
· Natural Product Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
519.0 Da
Threshold ≤ 500
ALogP
7.17
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C18H12Br2Cl2N2O2
Molecular Weight:
519.0200 Da
SMILES:
COc1cc(Br)c(Cl)c2c(-c3c[nH]c4c(OC)cc(Br)c(Cl)c34)c[nH]c12
InChIKey:
QXNCWQUOSYYHPH-UHFFFAOYSA-N
InChI:
InChI=1S/C18H12Br2Cl2N2O2/c1-25-11-3-9(19)15(21)13-7(5-23-17(11)13)8-6-24-18-12(26-2)4-10(20)16(22)14(8)18/h3-6,23-24H,1-2H3
Calculated Properties
ALogP:
7.165 lipophilicity
TPSA:
50.04 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
3
Ring Count:
4
(4 aromatic)
Chiral Centers:
0
Fsp³:
0.1111 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005417
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Tryptophan alkaloids
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.