SCS-C004115
4-bromo-N-(butoxymethyl)-1H-pyrrole-2-carboxamide
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
Agelas mauritiana
(sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Agelasida
Family
Agelasidae
Genus
Agelas
Species
Agelas mauritiana
Xisha Islands
DOI:
10.1021/np2009016
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
275.1 Da
Threshold ≤ 500
ALogP
2.28
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H15BrN2O2
Molecular Weight:
275.1460 Da
SMILES:
CCCCOCNC(=O)c1cc(Br)c[nH]1
InChIKey:
AKHPVUGVAUADKM-UHFFFAOYSA-N
InChI:
InChI=1S/C10H15BrN2O2/c1-2-3-4-15-7-13-10(14)9-5-8(11)6-12-9/h5-6,12H,2-4,7H2,1H3,(H,13,14)
Calculated Properties
ALogP:
2.281 lipophilicity
TPSA:
54.12 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
6
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004115
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.