3-FORMYLINDOLE


Synonyms	3-Formylindole Indole-3-Carboxaldehyde
UNII	7FN04C32UO
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	OLNJUISKUQQNIM-UHFFFAOYSA-N
Smiles	O=Cc1c[nH]c2ccccc12
InChI	InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C9H7NO
Molecular Weight	145.16
AlogP	1.88
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	32.86
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	11.0

Assay Description	Organism	Bioactivity
Antimicrobial activity against Phytophthora capsici PCM81 assessed as inhibition of zoospore germination at 500 mg/L at 24 degC for 8 hr	Phytophthora capsici	None
Antimicrobial activity against Phytophthora capsici PCM81 assessed as zoospore germination at 100 ppm at 24 degC for 8 hr	Phytophthora capsici	57.0 %
Antimicrobial activity against Phytophthora capsici PCM81 assessed as zoospore germination at 500 ppm at 24 degC for 8 hr	Phytophthora capsici	0.0 %
Antimicrobial activity against Phytophthora capsici PCM81 assessed as zoospore germination at 1000 ppm at 24 degC for 8 hr	Phytophthora capsici	0.0 %
Nematicidal activity against Meloidogyne incognita (root-knot nematode) juveniles J2 assessed as paralysis after 1 day	Meloidogyne incognita	301.0 ug.mL-1
Nematicidal activity against Meloidogyne incognita (root-knot nematode) juveniles J2 assessed as paralysis after 1 hr	Meloidogyne incognita	250.0 ug.mL-1
Fungicidal activity against Cryphonectria parasitica assessed as inhibition of fungal growth at 12.5 ug after 7 days	Cryphonectria parasitica	7.0 mm
Fungicidal activity against Cryphonectria parasitica assessed as inhibition of fungal growth at 25 ug after 7 days	Cryphonectria parasitica	10.0 mm
Fungicidal activity against Cryphonectria parasitica assessed as inhibition of fungal growth at 50 ug after 7 days	Cryphonectria parasitica	13.0 mm
Fungicidal activity against Cryphonectria parasitica assessed as inhibition of fungal growth at 100 ug after 7 days	Cryphonectria parasitica	15.0 mm

Cross References

Resources	Reference
ChEMBL	CHEMBL147741
FDA SRS	7FN04C32UO
PDB	I3A
PubChem	10256
SureChEMBL	SCHEMBL56373
ZINC	ZINC00087959

CONTENTS


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).