SCS-C003603
1,2,3,4-tetrahydro-2-methyl-3-methylene-1,4-dioxopyrazino[1,2-a]indole
Pathway: Alkaloids
Superclass: Anthranilic acid alkaloids
Class: Quinoline alkaloids
Chemical Structure
![Structure of 1,2,3,4-tetrahydro-2-methyl-3-methylene-1,4-dioxopyrazino[1,2-a]indole](/scsmarinenp/static/images/structures/SCS-C003603.png)
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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
Neosartorya pseudofischeri
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Neosartorya
Species
Neosartorya pseudofischeri
Sanya
DOI:
10.3390/md12115657
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
226.2 Da
Threshold ≤ 500
ALogP
0.28
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H10N2O2
Molecular Weight:
226.2350 Da
SMILES:
C=c1c(=O)n2c(cc3ccccc32)c(=O)n1C
InChIKey:
SYXZMNNRTIHJKB-UHFFFAOYSA-N
InChI:
InChI=1S/C13H10N2O2/c1-8-12(16)15-10-6-4-3-5-9(10)7-11(15)13(17)14(8)2/h3-7H,1H2,2H3
Calculated Properties
ALogP:
0.281 lipophilicity
TPSA:
43.48 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.0769 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003603
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Anthranilic acid alkaloids
NPClassifier Class:
Quinoline alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.