EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	43227SMS0O

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

43227SMS0O


InChI Key	HGEYJZMMUGWEOT-UHFFFAOYSA-N
Smiles	Oc1ccc2[nH]cc(CCCCN3CCC(=CC3)c4ccccc4)c2c1
InChI	InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2

InChI Key

HGEYJZMMUGWEOT-UHFFFAOYSA-N

Smiles

Oc1ccc2[nH]cc(CCCCN3CCC(=CC3)c4ccccc4)c2c1

InChI

InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2

Property Name	Value
Molecular Formula	C23H26N2O1
Molecular Weight	346.2
AlogP	4.99
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	39.26
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C23H26N2O1

Molecular Weight

346.2

AlogP

4.99

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

39.26

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	112192-04-8
NORMAN SUSDAT
FDA SRS	43227SMS0O

Resources

Reference

CAS NUMBER

112192-04-8

NORMAN SUSDAT

FDA SRS

43227SMS0O

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

ROXINDOLE

Structure

Physicochemical Descriptors

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