EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ELC9DKX9SF
EPA CompTox	DTXSID2067456

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ELC9DKX9SF

EPA CompTox

DTXSID2067456


InChI Key	VSWUURYDUFEIQQ-UHFFFAOYSA-N
Smiles	O=Cc1c(n(c2c1cccc2)c1ccccc1)c1ccccc1
InChI	InChI=1S/C21H15NO/c23-15-19-18-13-7-8-14-20(18)22(17-11-5-2-6-12-17)21(19)16-9-3-1-4-10-16/h1-15H

InChI Key

VSWUURYDUFEIQQ-UHFFFAOYSA-N

Smiles

O=Cc1c(n(c2c1cccc2)c1ccccc1)c1ccccc1

InChI

InChI=1S/C21H15NO/c23-15-19-18-13-7-8-14-20(18)22(17-11-5-2-6-12-17)21(19)16-9-3-1-4-10-16/h1-15H

Property Name	Value
Molecular Formula	C21H15N1O1
Molecular Weight	297.12
AlogP	5.11
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	22.0
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C21H15N1O1

Molecular Weight

297.12

AlogP

5.11

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

22.0

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	29329-99-5
NORMAN SUSDAT
FDA SRS	ELC9DKX9SF
PubChem	121813
ChemSpider	108682.0

Resources

Reference

CAS NUMBER

29329-99-5

NORMAN SUSDAT

FDA SRS

ELC9DKX9SF

PubChem

121813

ChemSpider

108682.0

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, 1,2-DIPHENYL-

Structure

Physicochemical Descriptors

Cross References