Methyl 2-(3-Indolyl)-2-oxoacetate - CAS 18372-22-0

Catalog:	BB014090
Product Name:	Methyl 2-(3-Indolyl)-2-oxoacetate
CAS:	18372-22-0
Synonyms:	2-(1H-indol-3-yl)-2-oxoacetic acid methyl ester; methyl 2-(1H-indol-3-yl)-2-oxoacetate

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Computed Properties

IUPAC Name:	methyl 2-(1H-indol-3-yl)-2-oxoacetate
Description:	Methyl 2-(3-Indolyl)-2-oxoacetate (CAS# 18372-22-0) is a compound useful in organic synthesis.
Molecular Weight:	203.19
Molecular Formula:	C11H9NO3
Canonical SMILES:	COC(=O)C(=O)C1=CNC2=CC=CC=C21
InChI:	InChI=1S/C11H9NO3/c1-15-11(14)10(13)8-6-12-9-5-3-2-4-7(8)9/h2-6,12H,1H3
InChI Key:	VFIJGAWYVXDYLK-UHFFFAOYSA-N
Boiling Point:	383.2 °C at 760 mmHg
Density:	1.324 g/cm³
MDL:	MFCD00047173
LogP:	1.52360

Publication Number	Title	Priority Date
WO-2020223306-A1	Pim kinase inhibitor compositions and uses thereof	20190429
EP-3805214-A1	Jak3 selective inhibitor	20180530
KR-20210023902-A	JAK3 selective inhibitor	20180530
WO-2019095002-A1	Seaweed composition	20171117
AU-2018370533-A1	Seaweed composition	20171117

PMID	Publication Date	Title	Journal
20098609	20091201	Marine pyrrolocarbazoles and analogues: synthesis and kinase inhibition	Marine drugs
11300896	20010323	Cyclization strategies for the synthesis of macrocyclic bisindolylmaleimides	The Journal of organic chemistry

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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:	277
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	203.058243149
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	203.058243149
Rotatable Bond Count:	3
Topological Polar Surface Area:	59.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5