EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5069675

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5069675


InChI Key	RHYBTAZGAJJDLU-UHFFFAOYSA-M
Smiles	Cc1ccc(cc1)S(=O)(=O)[O-].C[N+]1=C(C=Cc2c(n(c3c2cccc3)c2ccccc2)c2ccccc2)C(C)(C)c2cccnc12
InChI	InChI=1S/C32H28N3/c1-32(2)27-18-12-22-33-31(27)34(3)29(32)21-20-26-25-17-10-11-19-28(25)35(24-15-8-5-9-16-24)30(26)23-13-6-4-7-14-23/h4-22H,1-3H3/q+1

InChI Key

RHYBTAZGAJJDLU-UHFFFAOYSA-M

Smiles

Cc1ccc(cc1)S(=O)(=O)[O-].C[N+]1=C(C=Cc2c(n(c3c2cccc3)c2ccccc2)c2ccccc2)C(C)(C)c2cccnc12

InChI

InChI=1S/C32H28N3/c1-32(2)27-18-12-22-33-31(27)34(3)29(32)21-20-26-25-17-10-11-19-28(25)35(24-15-8-5-9-16-24)30(26)23-13-6-4-7-14-23/h4-22H,1-3H3/q+1

Property Name	Value
Molecular Formula	C32H28N3
Molecular Weight	454.23
AlogP	7.41
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	20.83
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C32H28N3

Molecular Weight

454.23

AlogP

7.41

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

20.83

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	63123-18-2
NORMAN SUSDAT
PubChem	49791642
ChemSpider	86801.0

Resources

Reference

CAS NUMBER

63123-18-2

NORMAN SUSDAT

PubChem

49791642

ChemSpider

86801.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

3H-PYRROLO[2,3-B]PYRIDINIUM, 2-[2-(1,2-DIPHENYL-1H-INDOL-3-YL)ETHENYL]-1,3,3-TRIMETHYL-, SALT WITH 4-METHYLBENZENESULFONIC ACID (1:1)

Structure

Physicochemical Descriptors

Cross References