SCS-C004494
1-(4-benzyl-1H-pyrrol-3-yl)ethanone
Pathway: Alkaloids
Superclass: Proline alkaloids | Tryptophan alkaloids
Class: Pyrrole alkaloids | Simple indole 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
Penicillium citrinum
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium citrinum
South China Sea
DOI:
10.1002/cbdv.201600327
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
199.3 Da
Threshold ≤ 500
ALogP
2.81
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H13NO
Molecular Weight:
199.2530 Da
SMILES:
CC(=O)c1ccc(Cc2ccccc2)[nH]1
InChIKey:
HJJSJGKQRLQTQK-UHFFFAOYSA-N
InChI:
InChI=1S/C13H13NO/c1-10(15)13-8-7-12(14-13)9-11-5-3-2-4-6-11/h2-8,14H,9H2,1H3
Calculated Properties
ALogP:
2.808 lipophilicity
TPSA:
32.86 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
3
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1538 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004494
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Proline alkaloids
Tryptophan alkaloids
NPClassifier Class:
Pyrrole alkaloids
Simple indole alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.