Indoline - CAS 496-15-1

Catalog:	BB026755
Product Name:	Indoline
CAS:	496-15-1
Synonyms:	2,3-dihydro-1H-indole

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Computed Properties

IUPAC Name:	2,3-dihydro-1H-indole
Description:	An indole derivative used in the preparation of various medicinal compounds such as potential α1-adrenoceptor (α1-AR) antagonists.
Molecular Weight:	119.16
Molecular Formula:	C8H9N
Canonical SMILES:	C1CNC2=CC=CC=C21
InChI:	InChI=1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2
InChI Key:	LPAGFVYQRIESJQ-UHFFFAOYSA-N
Boiling Point:	228-230 °C
Purity:	98 %
Density:	1.063 g/cm³
Appearance:	Clear colorless to slightly brown liquid
MDL:	MFCD00005705
LogP:	1.79260

Publication Number	Title	Priority Date
US-11015113-B1	Wet-coated proppant and methods of making and using same	20200413
US-10874687-B1	Highly active compounds against COVID-19	20200227
US-2021186983-A1	Orally administered combinations of amoxicillin and avibactam derivatives for treating mycobacterial infections	20191220
US-2021188807-A1	Compounds active towards nuclear receptors	20191220
US-2021188828-A1	Compounds active towards nuclear receptors	20191220

PMID	Publication Date	Title	Journal
33510133	20210128	A small molecule\xa0compound with an indole moiety inhibits the main protease of SARS-CoV-2 and blocks virus replication	Nature communications
32275923	20200601	Sestrin2 overexpression alleviates hydrogen peroxide-induced apoptosis and oxidative stress in retinal ganglion cells by enhancing Nrf2 activation via Keap1 downregulation	Chemico-biological interactions
30342421	20190101	Novel natural non-nucleoside inhibitors of HIV-1 reverse transcriptase identified by shape- and structure-based virtual screening techniques	European journal of medicinal chemistry
27049934	20160427	New Insight of Tetraphenylethylene-based Raman Signatures for Targeted SERS Nanoprobe Construction Toward Prostate Cancer Cell Detection	ACS applied materials & interfaces
26268341	20160101	6,7-Dihydroxyisoindolin-1-one and 7,8-Dihydroxy-3,4-Dihydroisoquinolin- 1(2H)-one Based HIV-1 Integrase Inhibitors	Current topics in medicinal chemistry

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GHS Hazard Statement:	H302 (66.67%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	101
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	119.073499291
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	119.073499291
Rotatable Bond Count:	0
Topological Polar Surface Area:	12 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9