EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QZ849J8AR2
EPA CompTox	DTXSID20240143

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QZ849J8AR2

EPA CompTox

DTXSID20240143


InChI Key	XLELSJIIIGUXID-UHFFFAOYSA-N
Smiles	O=C(OC(C)C)CCN1C=CC=2C=CC=CC21
InChI	InChI=1/C14H17NO2/c1-11(2)17-14(16)8-10-15-9-7-12-5-3-4-6-13(12)15/h3-7,9,11H,8,10H2,1-2H3

InChI Key

XLELSJIIIGUXID-UHFFFAOYSA-N

Smiles

O=C(OC(C)C)CCN1C=CC=2C=CC=CC21

InChI

InChI=1/C14H17NO2/c1-11(2)17-14(16)8-10-15-9-7-12-5-3-4-6-13(12)15/h3-7,9,11H,8,10H2,1-2H3

Property Name	Value
Molecular Formula	C14H17NO2
Molecular Weight	231.13
AlogP	2.98
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	31.23
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H17NO2

Molecular Weight

231.13

AlogP

2.98

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

31.23

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	93982-57-1
NORMAN SUSDAT
FDA SRS	QZ849J8AR2
PubChem	96718

Resources

Reference

CAS NUMBER

93982-57-1

NORMAN SUSDAT

FDA SRS

QZ849J8AR2

PubChem

96718

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

ISOPROPYL 1H-INDOLE-1-PROPIONATE

Structure

Physicochemical Descriptors

Cross References