SCS-C000580

3-methoxycarbonylindole

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.

Download: SDF SMILES

Source Information

Fascaplysinopsis reticulata (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Thorectidae Genus Fascaplysinopsis Species Fascaplysinopsis reticulata

Xisha Islands

DOI: 10.1038/s41598-019-38696-3 · Scientific Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

175.2 Da

Threshold ≤ 500

ALogP

1.95

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H9NO2

Molecular Weight:

175.1800 Da

SMILES:

COC(=O)c1c[nH]c2ccccc12

InChIKey:

                        QXAUTQFAWKKNLM-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H3

Calculated Properties

ALogP:

1.954 lipophilicity

TPSA:

42.09 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.1000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000580

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Tryptophan alkaloids

NPClassifier Class:

Simple indole alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds