EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BBX3BP2772
EPA CompTox	DTXSID20175042

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BBX3BP2772

EPA CompTox

DTXSID20175042


InChI Key	VCHHHSMPMLNVGS-UHFFFAOYSA-N
Smiles	CCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc12
InChI	InChI=1S/C23H21NO/c1-2-3-15-24-16-21(19-12-6-7-14-22(19)24)23(25)20-13-8-10-17-9-4-5-11-18(17)20/h4-14,16H,2-3,15H2,1H3

InChI Key

VCHHHSMPMLNVGS-UHFFFAOYSA-N

Smiles

CCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc12

InChI

InChI=1S/C23H21NO/c1-2-3-15-24-16-21(19-12-6-7-14-22(19)24)23(25)20-13-8-10-17-9-4-5-11-18(17)20/h4-14,16H,2-3,15H2,1H3

Property Name	Value
Molecular Formula	C23H21N1O1
Molecular Weight	327.16
AlogP	5.83
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	22.0
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C23H21N1O1

Molecular Weight

327.16

AlogP

5.83

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

22.0

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	208987-48-8
NORMAN SUSDAT
FDA SRS	BBX3BP2772
PubChem	10471670
ChemSpider	8647081.0

Resources

Reference

CAS NUMBER

208987-48-8

NORMAN SUSDAT

FDA SRS

BBX3BP2772

PubChem

10471670

ChemSpider

8647081.0

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

1-BUTYL-3-(1-NAPHTHOYL) INDOLE

Structure

Physicochemical Descriptors

Cross References