EcoDrugPlus


Synonyms	Indole
Molecule Category	Free-form
UNII	8724FJW4M5
EPA CompTox	DTXSID0020737
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

Indole

Molecule Category

Free-form

UNII

8724FJW4M5

EPA CompTox

DTXSID0020737

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	SIKJAQJRHWYJAI-UHFFFAOYSA-N
Smiles	c1ccc2[nH]ccc2c1
InChI	InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H

InChI Key

SIKJAQJRHWYJAI-UHFFFAOYSA-N

Smiles

c1ccc2[nH]ccc2c1

InChI

InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H

Property Name	Value
Molecular Formula	C8H7N
Molecular Weight	117.15
AlogP	2.12
Hydrogen Bond Donor	1.0
Polar Surface Area	15.79
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C8H7N

Molecular Weight

117.15

AlogP

2.12

Hydrogen Bond Donor

1.0

Polar Surface Area

15.79

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

9.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Spodoptera exigua	-	52920-78320	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Spodoptera exigua

52920-78320

Resources	Reference
CAS NUMBER	120-72-9
ChEMBL	CHEMBL15844
FDA SRS	8724FJW4M5
PDB	IND
PubChem	798
SureChEMBL	SCHEMBL698
ZINC	ZINC14516984

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PDB

PubChem

SureChEMBL

ZINC

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 23^rd March 2026

INDOLE

Structure

Physicochemical Descriptors

Pharmacology

Cross References