EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	MJICWWOZPCLNBP-UHFFFAOYSA-N
Smiles	CN1CCCC1Cc1c[nH]c2ccc(C=CS(=O)(=O)c3ccccc3)cc12
InChI	InChI=1S/C22H24N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-11,13-14,16,19,23H,5-6,12,15H2,1H3

InChI Key

MJICWWOZPCLNBP-UHFFFAOYSA-N

Smiles

CN1CCCC1Cc1c[nH]c2ccc(C=CS(=O)(=O)c3ccccc3)cc12

InChI

InChI=1S/C22H24N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-11,13-14,16,19,23H,5-6,12,15H2,1H3

Property Name	Value
Molecular Formula	C22H24N2O2S1
Molecular Weight	380.16
AlogP	4.25
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	53.17
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H24N2O2S1

Molecular Weight

380.16

AlogP

4.25

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

53.17

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	180637-89-2
NORMAN SUSDAT
PubChem	53400889
ChemSpider	11360183.0

Resources

Reference

CAS NUMBER

180637-89-2

NORMAN SUSDAT

PubChem

53400889

ChemSpider

11360183.0

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

(R)-3-[(1-METHYLPYRROLIDIN-2-YL)METHYL]-5-[2-(PHENYLSULFONYL)ETHENYL]-1H-INDOLE

Structure

Physicochemical Descriptors

Cross References