EcoDrugPlus


Synonyms	3-Phenylindole
Molecule Category	Free-form
UNII	7676CPK41G
EPA CompTox	DTXSID80164538
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

3-Phenylindole

Molecule Category

Free-form

UNII

7676CPK41G

EPA CompTox

DTXSID80164538

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	XZNGTBLWFCRXKR-UHFFFAOYSA-N
Smiles	c1ccc(cc1)c2c[nH]c3ccccc23
InChI	InChI=1S/C14H11N/c1-2-6-11(7-3-1)13-10-15-14-9-5-4-8-12(13)14/h1-10,15H

InChI Key

XZNGTBLWFCRXKR-UHFFFAOYSA-N

Smiles

c1ccc(cc1)c2c[nH]c3ccccc23

InChI

InChI=1S/C14H11N/c1-2-6-11(7-3-1)13-10-15-14-9-5-4-8-12(13)14/h1-10,15H

Property Name	Value
Molecular Formula	C14H11N
Molecular Weight	193.24
AlogP	3.64
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	15.79
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C14H11N

Molecular Weight

193.24

AlogP

3.64

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

15.79

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

15.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Leptosphaeria maculans	-	-	-	-	100

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Leptosphaeria maculans

100

Resources	Reference
CAS NUMBER	1504-16-1
ChEMBL	CHEMBL394896
FDA SRS	7676CPK41G
PubChem	96502
SureChEMBL	SCHEMBL84056
ZINC	ZINC01023851

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

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, 3 November 2025

3-PHENYLINDOLE

Structure

Physicochemical Descriptors

Pharmacology

Cross References