EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MUE6LN74XG
EPA CompTox	DTXSID6068438

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MUE6LN74XG

EPA CompTox

DTXSID6068438


InChI Key	MOVCYDNEZZZSLV-UHFFFAOYSA-N
Smiles	CCCCCCCCn1c(C)cc2c1cccc2
InChI	InChI=1S/C17H25N/c1-3-4-5-6-7-10-13-18-15(2)14-16-11-8-9-12-17(16)18/h8-9,11-12,14H,3-7,10,13H2,1-2H3

InChI Key

MOVCYDNEZZZSLV-UHFFFAOYSA-N

Smiles

CCCCCCCCn1c(C)cc2c1cccc2

InChI

InChI=1S/C17H25N/c1-3-4-5-6-7-10-13-18-15(2)14-16-11-8-9-12-17(16)18/h8-9,11-12,14H,3-7,10,13H2,1-2H3

Property Name	Value
Molecular Formula	C17H25N1
Molecular Weight	243.2
AlogP	5.31
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	4.93
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C17H25N1

Molecular Weight

243.2

AlogP

5.31

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

4.93

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	42951-39-3
NORMAN SUSDAT
FDA SRS	MUE6LN74XG
PubChem	170708
ChemSpider	149243.0

Resources

Reference

CAS NUMBER

42951-39-3

NORMAN SUSDAT

FDA SRS

MUE6LN74XG

PubChem

170708

ChemSpider

149243.0

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...

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

Last update: Monday, 3 November 2025

1H-INDOLE, 2-METHYL-1-OCTYL-

Structure

Physicochemical Descriptors

Cross References