EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1069954

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1069954


InChI Key	HGFPDEVRSZMUMG-UHFFFAOYSA-N
Smiles	CC1(C)C(=Nc2ccccc12)C=NNc1cc2ccccc2cc1
InChI	InChI=1S/C21H19N3/c1-21(2)18-9-5-6-10-19(18)23-20(21)14-22-24-17-12-11-15-7-3-4-8-16(15)13-17/h3-14,24H,1-2H3/b22-14+

InChI Key

HGFPDEVRSZMUMG-UHFFFAOYSA-N

Smiles

CC1(C)C(=Nc2ccccc12)C=NNc1cc2ccccc2cc1

InChI

InChI=1S/C21H19N3/c1-21(2)18-9-5-6-10-19(18)23-20(21)14-22-24-17-12-11-15-7-3-4-8-16(15)13-17/h3-14,24H,1-2H3/b22-14+

Property Name	Value
Molecular Formula	C21H19N3
Molecular Weight	313.16
AlogP	5.3
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	36.75
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H19N3

Molecular Weight

313.16

AlogP

5.3

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

36.75

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	63589-30-0
NORMAN SUSDAT
ChemSpider	101013.0

Resources

Reference

CAS NUMBER

63589-30-0

NORMAN SUSDAT

ChemSpider

101013.0

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-3,3-DIMETHYL-2-[(2-NAPHTHALENYLAZO)METHYLENE]-

Structure

Physicochemical Descriptors

Cross References