EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70233525

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70233525


InChI Key	DWBHSHDNGDFNFA-UHFFFAOYSA-N
Smiles	CCC(=O)Oc1cc2c([nH]1)cccc2
InChI	InChI=1S/C11H11NO2/c1-2-11(13)14-10-7-8-5-3-4-6-9(8)12-10/h3-7,12H,2H2,1H3

InChI Key

DWBHSHDNGDFNFA-UHFFFAOYSA-N

Smiles

CCC(=O)Oc1cc2c([nH]1)cccc2

InChI

InChI=1S/C11H11NO2/c1-2-11(13)14-10-7-8-5-3-4-6-9(8)12-10/h3-7,12H,2H2,1H3

Property Name	Value
Molecular Formula	C11H11N1O2
Molecular Weight	189.08
AlogP	2.48
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	42.09
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H11N1O2

Molecular Weight

189.08

AlogP

2.48

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

42.09

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	84540-38-5
NORMAN SUSDAT
PubChem	3019941
ChemSpider	2286975.0

Resources

Reference

CAS NUMBER

84540-38-5

NORMAN SUSDAT

PubChem

3019941

ChemSpider

2286975.0

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

1H-INDOL-2-YL PROPIONATE

Structure

Physicochemical Descriptors

Cross References