SCS-C005968
methyl 4,5-dibromo-1H-pyrrole-2-carboxylate
Pathway: Alkaloids
Superclass: Proline alkaloids
Class: Pyrrole 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
Agelas clathrodes
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Agelasida
Family
Agelasidae
Genus
Agelas
Species
Agelas clathrodes
South China Sea
DOI:
10.1177/1934578x1300801213
· Natural Product Communications
Drug-likeness (Lipinski Ro5)
Molecular Weight
282.9 Da
Threshold ≤ 500
ALogP
2.33
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C6H5Br2NO2
Molecular Weight:
282.9190 Da
SMILES:
COC(=O)c1cc(Br)c(Br)[nH]1
InChIKey:
ISQWCRSAYRXYRS-UHFFFAOYSA-N
InChI:
InChI=1S/C6H5Br2NO2/c1-11-6(10)4-2-3(7)5(8)9-4/h2,9H,1H3
Calculated Properties
ALogP:
2.326 lipophilicity
TPSA:
42.09 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
1
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.1667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005968
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Proline alkaloids
NPClassifier Class:
Pyrrole alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.