2JI

(5-ethyl-2-methyl-1H-indol-3-yl)acetic acid

Created:	2021-06-30
Last modified:	2022-01-12

Find Related PDB Entry
1 entries where 2JI is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	0
Bond Count	32
Aromatic Bond Count	10

2D diagram of 2JI

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(5-ethyl-2-methyl-1H-indol-3-yl)acetic acid
Systematic Name (OpenEye OEToolkits)	2-(5-ethyl-2-methyl-1~{H}-indol-3-yl)ethanoic acid
Formula	C₁₃ H₁₅ N O₂
Molecular Weight	217.264
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)Cc1c2cc(ccc2[NH]c1C)CC
SMILES	CACTVS	3.385	CCc1ccc2[nH]c(C)c(CC(O)=O)c2c1
SMILES	OpenEye OEToolkits	2.0.7	CCc1ccc2c(c1)c(c([nH]2)C)CC(=O)O
Canonical SMILES	CACTVS	3.385	CCc1ccc2[nH]c(C)c(CC(O)=O)c2c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCc1ccc2c(c1)c(c([nH]2)C)CC(=O)O
InChI	InChI	1.03	InChI=1S/C13H15NO2/c1-3-9-4-5-12-11(6-9)10(7-13(15)16)8(2)14-12/h4-6,14H,3,7H2,1-2H3,(H,15,16)
InChIKey	InChI	1.03	RCHPIUXYDSGZFY-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	2772337

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.