SCS-C001967
2-(1H-indol-3-yl) ethyl acetate
Pathway: Alkaloids
Superclass: Tryptophan alkaloids
Class: 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
Kosakonia pseudosacchari SCSIO 43801
(Kosakonia)
Original source name: Kosakonia pseudosacchari SCSIO43801
Kingdom
Pseudomonadati
Phylum
Pseudomonadota
Class
Gammaproteobacteria
Order
Enterobacterales
Family
Enterobacteriaceae
Genus
Kosakonia
Species
Kosakonia pseudosacchari
South China Sea
DOI:
10.27806/d.cnki.gglyx.2025.000269
· CNKI Dissertation
Drug-likeness (Lipinski Ro5)
Molecular Weight
0.0 Da
Threshold ≤ 500
ALogP
2.27
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Insufficient data for complete Ro5 evaluation
Chemical Properties
Molecular Formula:
C12H13NO2
Molecular Weight:
N/A
SMILES:
CC(=O)OCCc1c[nH]c2ccccc12
InChIKey:
KAWBLROQFPLJEU-UHFFFAOYSA-N
InChI:
InChI=1S/C12H13NO2/c1-9(14)15-7-6-10-8-13-12-5-3-2-4-11(10)12/h2-5,8,13H,6-7H2,1H3
Calculated Properties
ALogP:
2.273 lipophilicity
TPSA:
42.09 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
3
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.2500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001967
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Tryptophan alkaloids
NPClassifier Class:
Simple indole alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Enzyme inhibition | inhibition_percent | acetylcholinesterase (AChE) | 28.21 % | 10.27806/d.cnki.gglyx.2025.000269 CNKI Dissertation |