EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8068258

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8068258


InChI Key	UDYOHMGOZUXHFZ-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)N=N/C=C1/N(C)c2c(cccc2)C1(C)C
InChI	InChI=1S/C19H21N3O/c1-19(2)16-7-5-6-8-17(16)22(3)18(19)13-20-21-14-9-11-15(23-4)12-10-14/h5-13H,1-4H3/b18-13+,21-20+

InChI Key

UDYOHMGOZUXHFZ-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)N=N/C=C1/N(C)c2c(cccc2)C1(C)C

InChI

InChI=1S/C19H21N3O/c1-19(2)16-7-5-6-8-17(16)22(3)18(19)13-20-21-14-9-11-15(23-4)12-10-14/h5-13H,1-4H3/b18-13+,21-20+

Property Name	Value
Molecular Formula	C19H21N3O1
Molecular Weight	307.17
AlogP	5.05
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	37.19
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H21N3O1

Molecular Weight

307.17

AlogP

5.05

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

37.19

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	40842-68-0
NORMAN SUSDAT
PubChem	170429
ChemSpider	2300989.0

Resources

Reference

CAS NUMBER

40842-68-0

NORMAN SUSDAT

PubChem

170429

ChemSpider

2300989.0

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-2-[[(4-METHOXYPHENYL)AZO]METHYLENE]-1,3,3-TRIMETHYL-

Structure

Physicochemical Descriptors

Cross References