EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	IE3UB978IA
EPA CompTox	DTXSID5063073

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

IE3UB978IA

EPA CompTox

DTXSID5063073


InChI Key	SFWZZSXCWQTORH-UHFFFAOYSA-N
Smiles	Cn1c(cc2c1cccc2)c1ccccc1
InChI	InChI=1S/C15H13N/c1-16-14-10-6-5-9-13(14)11-15(16)12-7-3-2-4-8-12/h2-11H,1H3

InChI Key

SFWZZSXCWQTORH-UHFFFAOYSA-N

Smiles

Cn1c(cc2c1cccc2)c1ccccc1

InChI

InChI=1S/C15H13N/c1-16-14-10-6-5-9-13(14)11-15(16)12-7-3-2-4-8-12/h2-11H,1H3

Property Name	Value
Molecular Formula	C15H13N1
Molecular Weight	207.1
AlogP	3.85
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	4.93
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C15H13N1

Molecular Weight

207.1

AlogP

3.85

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

4.93

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	3558-24-5
NORMAN SUSDAT
FDA SRS	IE3UB978IA
PubChem	77095
ChemSpider	69541.0

Resources

Reference

CAS NUMBER

3558-24-5

NORMAN SUSDAT

FDA SRS

IE3UB978IA

PubChem

77095

ChemSpider

69541.0

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-METHYL-2-PHENYL-

Structure

Physicochemical Descriptors

Cross References