Indole - CAS 120-72-9

Technical Data

IUPAC Name:	1H-indole
Description:	Indole (CAS# 120-72-9) is a useful research chemical.
Molecular Weight:	117.15
Molecular Formula:	C8H7N
Canonical SMILES:	C1=CC=C2C(=C1)C=CN2
InChI:	InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
InChI Key:	SIKJAQJRHWYJAI-UHFFFAOYSA-N
Boiling Point:	253-254 °C
Melting Point:	51-54 °C
Flash Point:	136°C
Purity:	95 %
Density:	1.22 g/cm³
Solubility:	Sol in hot water, Hot alc, Ether, Benzene
Appearance:	White crystals with an unpleasant odour
Storage:	2-8 °C
MDL:	MFCD00005607
LogP:	2.16790
Refractive Index:	1.68
Stability:	Stable, but may be light or air sensitive. Incompatible with strong oxidizing agents, iron and iron salts.
Vapor Pressure:	0.0298mmHg at 25°C

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P302+P352, P312, P322, P330, P361, P363, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
US-10975102-B1	Heterocyclic diazenyl pyridinone copper(II) complexes as pharmacological antitumor agents	20200921
US-11033516-B1	Combination therapies with disulfiram	20200918
US-2021017196-A1	Compound, display panel and display apparatus	20200806
US-11040939-B1	N-transfer reagent and method for preparing the same and its application	20200623
US-10907163-B1	Aptamers that bind to natural and synthetic cannabinoids	20200615

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
32366137	20201201	Biochemical mechanism and biological effects of the inhibition of silent information regulator 1 (SIRT1) by EX-527 (SEN0014196 or selisistat)	Journal of enzyme inhibition and medicinal chemistry
33002526	20201101	Indole microbial intestinal metabolites expand the repertoire of ligands and agonists of the human pregnane X receptor	Toxicology letters
32050487	20200209	Genotoxic Properties of Synthetic Cannabinoids on TK6 Human Cells by Flow Cytometry	International journal of molecular sciences
31655025	20200101	Novel highly potent OXE receptor antagonists with prolonged plasma lifetimes that are converted to active metabolites in vivo in monkeys	British journal of pharmacology

Complexity:	101
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	117.057849228
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	117.057849228
Rotatable Bond Count:	0
Topological Polar Surface Area:	15.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1