Indole-6-carboxylic acid - CAS 1670-82-2

Catalog:	BB012351
Product Name:	Indole-6-carboxylic acid
CAS:	1670-82-2
Synonyms:	6-Carboxy-1H-indole; 6-Carboxyindole

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Computed Properties

Related CAS:	261352-47-0 (Indole-6-carboxylic acid, radical ion(1+))
IUPAC Name:	1H-indole-6-carboxylic acid
Molecular Weight:	161.16
Molecular Formula:	C9H7NO2
Canonical SMILES:	C1=CC(=CC2=C1C=CN2)C(=O)O
InChI:	InChI=1S/C9H7NO2/c11-9(12)7-2-1-6-3-4-10-8(6)5-7/h1-5,10H,(H,11,12)
InChI Key:	GHTDODSYDCPOCW-UHFFFAOYSA-N
Boiling Point:	419.6±18.0°C at 760 Torr
Melting Point:	243-244°C
Density:	1.408±0.06 g/cm3
MDL:	MFCD00210441
LogP:	1.86610

Publication Number	Title	Priority Date
WO-2021127302-A1	2-(1h-indole-3-carbonyl)-thiazole-4-carboxamide derivatives and related compounds as aryl hydrocarbon receptor (ahr) agonists for the treatment of e.g. angiogenesis implicated or inflammatory disorders	20191220
WO-2021108022-A1	Inclusion complexes of pharmaceuticals and cyclic oligomers	20191130
WO-2021104416-A1	Compounds and methods for treating inflammatory bowel disease	20191129
WO-2021107656-A2	Novel quercetin redox derivative and use thereof as bet inhibitor	20191126
WO-2021102300-A1	Piperazine compounds for inhibiting cps1	20191122

PMID	Publication Date	Title	Journal
22425563	20120415	Prospective acetylcholinesterase inhibitory activity of indole and its analogs	Bioorganic & medicinal chemistry letters
21126022	20110113	Virtual screening identification of nonfolate compounds, including a CNS drug, as antiparasitic agents inhibiting pteridine reductase	Journal of medicinal chemistry
20659109	20100301	Fragment-based screen against HIV protease	Chemical biology & drug design
20112454	20100201	Regioselective oxidation of indole- and quinolinecarboxylic acids by cytochrome P450 CYP199A2	Applied microbiology and biotechnology
22315580	20100101	Nanomaterials as analytical tools for genosensors	Sensors (Basel, Switzerland)

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Related Functional Groups

Carbonyl Compounds

[87-88-7]
Chloranilic acid
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[2168559-63-3]
2-(6-Methyl-2-pyridyl)acetic Acid Hydrochloride
[927676-51-5]
2-(6-Bromo-3-indolyl)-2-oxoacetic Acid

Indoles

[1884330-89-5]
1-Methyl-1H-indole-5-D
[116952-58-0]
2-Ethoxycarbonyl-5-methoxytryptamine
[1375064-59-7]
Ethyl 3-Bromoindole-1-carboxylate
[467458-46-4]
Ethyl 3-formyl-1H-indole-5-carboxylate
[927181-98-4]
Ethyl 3-formyl-1H-indole-7-carboxylate
[153500-78-8]
ethyl 4-chloro-5-fluoro-1H-indole-2-carboxylate

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GHS Hazard Statement:	H302 (33.33%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	193
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	161.047678466
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	161.047678466
Rotatable Bond Count:	1
Topological Polar Surface Area:	53.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1