EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0068313

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0068313


InChI Key	SUPYBCMCZGDUBS-UHFFFAOYSA-N
Smiles	O=Cc1c(n(CCC#N)c2c1cccc2)c1ccccc1
InChI	InChI=1S/C18H14N2O/c19-11-6-12-20-17-10-5-4-9-15(17)16(13-21)18(20)14-7-2-1-3-8-14/h1-5,7-10,13H,6,12H2

InChI Key

SUPYBCMCZGDUBS-UHFFFAOYSA-N

Smiles

O=Cc1c(n(CCC#N)c2c1cccc2)c1ccccc1

InChI

InChI=1S/C18H14N2O/c19-11-6-12-20-17-10-5-4-9-15(17)16(13-21)18(20)14-7-2-1-3-8-14/h1-5,7-10,13H,6,12H2

Property Name	Value
Molecular Formula	C18H14N2O1
Molecular Weight	274.11
AlogP	4.03
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	45.79
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H14N2O1

Molecular Weight

274.11

AlogP

4.03

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

45.79

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	41450-77-5
NORMAN SUSDAT
PubChem	170510
ChemSpider	149079.0

Resources

Reference

CAS NUMBER

41450-77-5

NORMAN SUSDAT

PubChem

170510

ChemSpider

149079.0

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-PROPANENITRILE, 3-FORMYL-2-PHENYL-

Structure

Physicochemical Descriptors

Cross References