SCS-C003582
1,2,3,4-tetrahydro-2,3-dimethyl-1,4-dioxopyrazino[1,2-a]indole
Pathway: Alkaloids | Amino acids and Peptides
Chemical Structure
![Structure of 1,2,3,4-tetrahydro-2,3-dimethyl-1,4-dioxopyrazino[1,2-a]indole](/scsmarinenp/static/images/structures/SCS-C003582.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
228.3 Da
Threshold ≤ 500
ALogP
1.76
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H12N2O2
Molecular Weight:
228.2510 Da
SMILES:
CC1C(=O)n2c(cc3ccccc32)C(=O)N1C
InChIKey:
CXUNMGUSARNJTG-UHFFFAOYSA-N
InChI:
InChI=1S/C13H12N2O2/c1-8-12(16)15-10-6-4-3-5-9(10)7-11(15)13(17)14(8)2/h3-8H,1-2H3
Calculated Properties
ALogP:
1.756 lipophilicity
TPSA:
42.31 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
0
Ring Count:
3
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.2308 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003582
NPClassifier Pathway:
Alkaloids
Amino acids and Peptides
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.