5-Methylindolin-2-one - CAS 3484-35-3

Catalog:	BB022324
Product Name:	5-Methylindolin-2-one
CAS:	3484-35-3
Synonyms:	5-methyl-1,3-dihydroindol-2-one; 5-methyl-1,3-dihydroindol-2-one

Technical Data

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Computed Properties

IUPAC Name:	5-methyl-1,3-dihydroindol-2-one
Description:	5-Methylindolin-2-one (CAS# 3484-35-3) is a useful research chemical.
Molecular Weight:	147.17
Molecular Formula:	C9H9NO
Canonical SMILES:	CC1=CC2=C(C=C1)NC(=O)C2
InChI:	InChI=1S/C9H9NO/c1-6-2-3-8-7(4-6)5-9(11)10-8/h2-4H,5H2,1H3,(H,10,11)
InChI Key:	HXQDSHSATAEREW-UHFFFAOYSA-N
Boiling Point:	176-178 °C / 17 mmHg (lit.)
Density:	1.169 g/cm³
MDL:	MFCD02379906
LogP:	1.62760

Publication Number	Title	Priority Date
WO-2021101854-A1	Compounds and methods of preparing compounds s1p1 modulators	20191119
WO-2021086726-A1	Improved methods, kits, compositions and dosing regimens for the use of heterocyclic inhibitors of erk1 and erk2	20191028
WO-2021067801-A1	Compounds and compositions for treating conditions associated with sting activity	20191003
WO-2021057818-A1	Fxia inhibitors and preparation method therefor and pharmaceutical use thereof	20190927
WO-2021046183-A1	Methods of treating epilepsy using the same	20190905

PMID	Publication Date	Title	Journal
22590016	20120401	(Z)-N-Methyl-2-(5-methyl-2-oxoindolin-3-yl-idene)hydrazinecarbothio-amide	Acta crystallographica. Section E, Structure reports online
22199950	20111201	(Z)-2-(5-Methyl-2-oxoindolin-3-yl-idene)-N-phenyl-hydrazinecarbothio-amide	Acta crystallographica. Section E, Structure reports online

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Complexity:	178
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	147.068413911
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	147.068413911
Rotatable Bond Count:	0
Topological Polar Surface Area:	29.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5