SCS-C002829

2,5-dibromo-N-methylindole

Pathway: Alkaloids Superclass: Tryptophan alkaloids Class: Simple indole alkaloids

Chemical Structure

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Source Information

Laurencia similis (NA)

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

Hainan Island

DOI: 10.1515/znb-2010-0115 · Zeitschrift für Naturforschung B

Drug-likeness (Lipinski Ro5)

Molecular Weight

289.0 Da

Threshold ≤ 500

ALogP

3.70

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C9H7Br2N

Molecular Weight:

288.9700 Da

SMILES:

Cn1c(Br)cc2cc(Br)ccc21

InChIKey:

                        HCYAGXJYOQLIPJ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C9H7Br2N/c1-12-8-3-2-7(10)4-6(8)5-9(12)11/h2-5H,1H3

Calculated Properties

ALogP:

3.703 lipophilicity

TPSA:

4.93 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.1111 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002829

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 CMNPD: CMNPD20033

Biological Activity Data

No bioactivity data available for this compound.

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