EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5069174

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5069174


InChI Key	QVORMTIMKWYLIM-UHFFFAOYSA-N
Smiles	CN1c2ccccc2C(C)(C)/C/1=CN=Nc1ccc(C)cc1
InChI	InChI=1S/C19H21N3/c1-14-9-11-15(12-10-14)21-20-13-18-19(2,3)16-7-5-6-8-17(16)22(18)4/h5-13H,1-4H3/b18-13+,21-20+

InChI Key

QVORMTIMKWYLIM-UHFFFAOYSA-N

Smiles

CN1c2ccccc2C(C)(C)/C/1=CN=Nc1ccc(C)cc1

InChI

InChI=1S/C19H21N3/c1-14-9-11-15(12-10-14)21-20-13-18-19(2,3)16-7-5-6-8-17(16)22(18)4/h5-13H,1-4H3/b18-13+,21-20+

Property Name	Value
Molecular Formula	C19H21N3
Molecular Weight	291.17
AlogP	5.35
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	27.96
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C19H21N3

Molecular Weight

291.17

AlogP

5.35

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

27.96

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	57303-71-6
NORMAN SUSDAT
PubChem	93629
ChemSpider	2298891.0

Resources

Reference

CAS NUMBER

57303-71-6

NORMAN SUSDAT

PubChem

93629

ChemSpider

2298891.0

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...

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Last update: Monday, 3 November 2025

1H-INDOLE, 2,3-DIHYDRO-1,3,3-TRIMETHYL-2-[[(4-METHYLPHENYL)AZO]METHYLENE]-

Structure

Physicochemical Descriptors

Cross References