EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00867337

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00867337


InChI Key	RYWJPLGWOMDLNH-UHFFFAOYSA-N
Smiles	CC(CCC=C(C)C)CC(n1ccc2ccccc12)n3ccc4ccccc34
InChI	InChI=1S/C26H30N2/c1-20(2)9-8-10-21(3)19-26(27-17-15-22-11-4-6-13-24(22)27)28-18-16-23-12-5-7-14-25(23)28/h4-7,9,11-18,21,26H,8,10,19H2,1-3H3

InChI Key

RYWJPLGWOMDLNH-UHFFFAOYSA-N

Smiles

CC(CCC=C(C)C)CC(n1ccc2ccccc12)n3ccc4ccccc34

InChI

InChI=1S/C26H30N2/c1-20(2)9-8-10-21(3)19-26(27-17-15-22-11-4-6-13-24(22)27)28-18-16-23-12-5-7-14-25(23)28/h4-7,9,11-18,21,26H,8,10,19H2,1-3H3

Property Name	Value
Molecular Formula	C26H30N2
Molecular Weight	370.24
AlogP	7.42
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	9.86
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C26H30N2

Molecular Weight

370.24

AlogP

7.42

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

9.86

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	67801-16-5
NORMAN SUSDAT
PubChem	106811
ChemSpider	96122.0

Resources

Reference

CAS NUMBER

67801-16-5

NORMAN SUSDAT

PubChem

106811

ChemSpider

96122.0

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, 1,1'-(3,7-DIMETHYL-6-OCTEN-1-YLIDENE)BIS-

Structure

Physicochemical Descriptors

Cross References