SCS-C004204

2-methylpyrazino[1,2-a]indole-1,3,4(2H)-trione

Pathway: Alkaloids

Chemical Structure

Structure of 2-methylpyrazino[1,2-a]indole-1,3,4(2H)-trione

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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.

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Source Information

Trichoderma virens (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Hypocreaceae Genus Trichoderma Species Trichoderma virens

Hepu Mountain Field

DOI: 10.1002/ejoc.201601172 · Organic & Biomolecular Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

228.2 Da

Threshold ≤ 500

ALogP

0.89

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H8N2O3

Molecular Weight:

228.2070 Da

SMILES:

CN1C(=O)C(=O)n2c(cc3ccccc32)C1=O

InChIKey:

                        ABCSELRSAWNMKS-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C12H8N2O3/c1-13-10(15)9-6-7-4-2-3-5-8(7)14(9)12(17)11(13)16/h2-6H,1H3

Calculated Properties

ALogP:

0.894 lipophilicity

TPSA:

59.38 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.0833 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004204

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD29231

Biological Activity Data

No bioactivity data available for this compound.

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