SCS-C003046

3,5,6-Tribromo-1H-indole

Pathway: Shikimates and Phenylpropanoids Superclass: Diphenyl ethers (DPEs) Class: Marine-bacterial DPEs

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: 10.1002/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:

Brc1cc2[nH]cc(Br)c2cc1Br

InChIKey:

                        QCPDWZFQNHLYHX-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C8H4Br3N/c9-5-1-4-7(11)3-12-8(4)2-6(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-C003046

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Diphenyl ethers (DPEs)

NPClassifier Class:

Marine-bacterial DPEs

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD16776

Biological Activity Data

No bioactivity data available for this compound.

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