SCS-C002804

2,3,6-tribromo-1H-indole

Pathway: 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

Laurencia similis (NA)

Kingdom NA Phylum Rhodophyta Class Florideophyceae Order Ceramiales Family Rhodomelaceae Genus Laurencia Species Laurencia similis

Hainan Island

DOI: 10.1002/hlca.200790044 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

353.8 Da

Threshold ≤ 500

ALogP

4.46

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C8H4Br3N

Molecular Weight:

353.8390 Da

SMILES:

Brc1ccc2c(Br)c(Br)[nH]c2c1

InChIKey:

                        DVLSPNMFRYZTJK-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C8H4Br3N/c9-4-1-2-5-6(3-4)12-8(11)7(5)10/h1-3,12H

Calculated Properties

ALogP:

4.455 lipophilicity

TPSA:

15.79 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002804

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: CMNPD16778

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds