EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2Q4U5R8QBV
EPA CompTox	DTXSID70157459

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2Q4U5R8QBV

EPA CompTox

DTXSID70157459


InChI Key	RAKSXVONTIQCGY-UHFFFAOYSA-N
Smiles	CCn1c(cc2c1cccc2)c1ccccc1
InChI	InChI=1S/C16H15N/c1-2-17-15-11-7-6-10-14(15)12-16(17)13-8-4-3-5-9-13/h3-12H,2H2,1H3

InChI Key

RAKSXVONTIQCGY-UHFFFAOYSA-N

Smiles

CCn1c(cc2c1cccc2)c1ccccc1

InChI

InChI=1S/C16H15N/c1-2-17-15-11-7-6-10-14(15)12-16(17)13-8-4-3-5-9-13/h3-12H,2H2,1H3

Property Name	Value
Molecular Formula	C16H15N1
Molecular Weight	221.12
AlogP	4.33
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	4.93
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C16H15N1

Molecular Weight

221.12

AlogP

4.33

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

4.93

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	13228-39-2
NORMAN SUSDAT
FDA SRS	2Q4U5R8QBV
PubChem	83248
ChemSpider	75113.0

Resources

Reference

CAS NUMBER

13228-39-2

NORMAN SUSDAT

FDA SRS

2Q4U5R8QBV

PubChem

83248

ChemSpider

75113.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

1-ETHYL-2-PHENYL-1H-INDOLE

Structure

Physicochemical Descriptors

Cross References