5-Methylindole - CAS 614-96-0

Catalog:	BB031145
Product Name:	5-Methylindole
CAS:	614-96-0
Synonyms:	1H-Indole, 5-methyl-; 5-Methyl-indole; Indole, 5-methyl-; NSC 522562

Technical Data

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Computed Properties

IUPAC Name:	5-methyl-1H-indole
Molecular Weight:	131.17
Molecular Formula:	C9H9N
Canonical SMILES:	CC1=CC2=C(C=C1)NC=C2
InChI:	InChI=1S/C9H9N/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6,10H,1H3
InChI Key:	YPKBCLZFIYBSHK-UHFFFAOYSA-N
Boiling Point:	267°C
Melting Point:	60°C
Purity:	≥95%
Density:	1.110±0.06 g/cm3
Solubility:	Soluble in Chloroform (Slightly), Methanol (Slightly)
Appearance:	Light Beige to Beige Solid
Storage:	Store at 2-8°C
MDL:	MFCD00005680
LogP:	2.47630

Publication Number	Title	Priority Date
WO-2021127561-A1	Isoindolinone and indazole compounds for the degradation of egfr	20191220
WO-2021114314-A1	Novel heterocyclic derivatives with cardiomyocyte proliferation activity for treatment of heart diseases	20191214
WO-2021114315-A1	Use of heterocyclic derivatives with cardiomyocyte proliferation activity for treatment of heart diseases	20191214
WO-2021110076-A1	Oxamide derivatives, preparation method therefor and use thereof in medicine	20191204
WO-2021111124-A1	Polyheterocyclic compounds as mettl3 inhibitors	20191202

PMID	Publication Date	Title	Journal
32092453	20200515	Differential activation of human pregnane X receptor PXR by isomeric mono-methylated indoles in intestinal and hepatic in vitro models	Toxicology letters
31201936	20191001	Mono-methylindoles induce CYP1A genes and inhibit CYP1A1 enzyme activity in human hepatocytes and HepaRG cells	Toxicology letters
21169684	20110101	The alternating access mechanism of transport as observed in the sodium-hydantoin transporter Mhp1	Journal of synchrotron radiation
20386699	20100408	An odorant receptor from the southern house mosquito Culex pipiens quinquefasciatus sensitive to oviposition attractants	PloS one
19669748	20100101	Molecular dynamics simulations reveal that AEDANS is an inert fluorescent probe for the study of membrane proteins	European biophysics journal : EBJ

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Related Functional Groups

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[84639-06-5]
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[879-37-8]
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[5448-47-5]
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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

Complexity:	122
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	131.073499291
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	131.073499291
Rotatable Bond Count:	0
Topological Polar Surface Area:	15.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7