Methyl 1H-Indole-3-propanoate - CAS 5548-09-4

Catalog:	BB029053
Product Name:	Methyl 1H-Indole-3-propanoate
CAS:	5548-09-4
Synonyms:	3-(1H-indol-3-yl)propanoic acid methyl ester; methyl 3-(1H-indol-3-yl)propanoate

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Computed Properties

IUPAC Name:	methyl 3-(1H-indol-3-yl)propanoate
Description:	Methyl 1H-Indole-3-propanoate (CAS# 5548-09-4 ) is a useful research chemical.
Molecular Weight:	203.24
Molecular Formula:	C12H13NO2
Canonical SMILES:	COC(=O)CCC1=CNC2=CC=CC=C21
InChI:	InChI=1S/C12H13NO2/c1-15-12(14)7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,13H,6-7H2,1H3
InChI Key:	BAYIDMGOQRXHBC-UHFFFAOYSA-N
Boiling Point:	355.8 °C at 760 mmHg
Density:	1.187 g/cm³
LogP:	2.27350

Publication Number	Title	Priority Date
WO-2021055749-A1	Therapeutic conjugates	20190919
CN-110759896-A	Piperazine dione acylhydrazone derivative, preparation method thereof and application of piperazine dione acylhydrazone derivative in plant virus prevention and control, sterilization and disinsection	20180726
CN-110869024-A	Multi-biological agents and methods of use thereof	20170605
KR-20200011972-A	Multibiotics and how to use them	20170605
EP-3299371-A1	Hydroxyl purine compounds and use thereof	20150520

PMID	Publication Date	Title	Journal
22091139	20110801	Methyl 3-(1H-indol-3-yl)propano-ate	Acta crystallographica. Section E, Structure reports online
17616463	20070915	Isosteric probes provide structural requirements essential for detoxification of the phytoalexin brassinin by the fungal pathogen Leptosphaeria maculans	Bioorganic & medicinal chemistry

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Complexity:	230
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	203.094628657
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	203.094628657
Rotatable Bond Count:	4
Topological Polar Surface Area:	42.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1