EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KE2YRZ6MUA
EPA CompTox	DTXSID7065833

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KE2YRZ6MUA

EPA CompTox

DTXSID7065833


InChI Key	BPVFSHVFYDLETP-UHFFFAOYSA-N
Smiles	COn1c2c(cccc2)c(C=O)c1c1ccccc1
InChI	InChI=1S/C16H13NO2/c1-19-17-15-10-6-5-9-13(15)14(11-18)16(17)12-7-3-2-4-8-12/h2-11H,1H3

InChI Key

BPVFSHVFYDLETP-UHFFFAOYSA-N

Smiles

COn1c2c(cccc2)c(C=O)c1c1ccccc1

InChI

InChI=1S/C16H13NO2/c1-19-17-15-10-6-5-9-13(15)14(11-18)16(17)12-7-3-2-4-8-12/h2-11H,1H3

Property Name	Value
Molecular Formula	C16H13N1O2
Molecular Weight	251.09
AlogP	3.18
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	31.23
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H13N1O2

Molecular Weight

251.09

AlogP

3.18

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

31.23

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	14960-63-5
NORMAN SUSDAT
FDA SRS	KE2YRZ6MUA
PubChem	84728
ChemSpider	76434.0

Resources

Reference

CAS NUMBER

14960-63-5

NORMAN SUSDAT

FDA SRS

KE2YRZ6MUA

PubChem

84728

ChemSpider

76434.0

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-INDOLE-3-CARBOXALDEHYDE, 1-METHOXY-2-PHENYL-

Structure

Physicochemical Descriptors

Cross References