4-Methylindole-3-acetic Acid - CAS 52531-22-3

Name: 4-Methylindole-3-acetic Acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB027860
Product Name:	4-Methylindole-3-acetic Acid
CAS:	52531-22-3
Synonyms:	2-(4-methyl-1H-indol-3-yl)acetic acid; 2-(4-methyl-1H-indol-3-yl)acetic acid

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Computed Properties

IUPAC Name:	2-(4-methyl-1H-indol-3-yl)acetic acid
Description:	4-Methylindole-3-acetic Acid (CAS# 52531-22-3) is a N-methylated derivative of Indole-3-acetic acid, a natural auxin, with plant growth regulating activity.
Molecular Weight:	189.21
Molecular Formula:	C11H11NO2
Canonical SMILES:	CC1=C2C(=CC=C1)NC=C2CC(=O)O
InChI:	InChI=1S/C11H11NO2/c1-7-3-2-4-9-11(7)8(6-12-9)5-10(13)14/h2-4,6,12H,5H2,1H3,(H,13,14)
InChI Key:	HCJHZUYDCZGMHA-UHFFFAOYSA-N
LogP:	2.10340

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]C23H22N2O5
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[17746-05-3]C11H21ClO
Undecanoyl chloride
[2168559-63-3]C8H10ClNO2
2-(6-Methyl-2-pyridyl)acetic Acid Hydrochloride
[1018125-51-3]C12H12F3N3O2
2-(6-Ethyl-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid
[59855-96-8]C6H7NO3S
2-(Methoxymethyl)thiazole-5-carboxylic Acid
[104496-91-5]C7H9N3OS
2-(Pyridin-2-ylthio)acetohydrazide

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
WO-2020245629-A1	Mixtures and compositions of fluensulfone and auxin, and uses thereof	20190604
WO-2020193867-A1	Polynucleotide and uses thereof	20190327
AU-2012278976-B2	Compounds for the treatment of HIV	20110706
AU-2017213517-A1	Compounds for the treatment of HIV	20110706
EP-2729448-A1	Compounds for the treatment of hiv	20110706

PMID	Publication Date	Title	Journal
18685200	20080801	Synthesis and biological activities of 4-trifluoromethylindole-3-acetic acid: a new fluorinated indole auxin	Bioscience, biotechnology, and biochemistry
17481907	20070701	Binding of ring-substituted indole-3-acetic acids to human serum albumin	Bioorganic & medicinal chemistry

Complexity:	229
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	189.078978594
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	189.078978594
Rotatable Bond Count:	2
Topological Polar Surface Area:	53.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9