Ethyl Indole-4-carboxylate - CAS 50614-84-1

Catalog:	BB027143
Product Name:	Ethyl Indole-4-carboxylate
CAS:	50614-84-1
Synonyms:	1H-indole-4-carboxylic acid ethyl ester; ethyl 1H-indole-4-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 1H-indole-4-carboxylate
Description:	Ethyl Indole-4-carboxylate (CAS# 50614-84-1) is a useful research chemical.
Molecular Weight:	189.21
Molecular Formula:	C11H11NO2
Canonical SMILES:	CCOC(=O)C1=C2C=CNC2=CC=C1
InChI:	InChI=1S/C11H11NO2/c1-2-14-11(13)9-4-3-5-10-8(9)6-7-12-10/h3-7,12H,2H2,1H3
InChI Key:	ZIUDZKABRXGZFO-UHFFFAOYSA-N
Boiling Point:	342.4 °C at 760 mmHg
Density:	1.21 g/cm³
LogP:	2.34460

Publication Number	Title	Priority Date
CN-109438448-A	A kind of indoles and compounds with 7-member cycle and its preparation method and application	20181107
CN-109438448-B	Indolo-heptatomic ring compound and preparation method and application thereof	20181107
US-2019177707-A1	Carboxyesterase polypeptides for amide coupling	20171213
WO-2019118557-A1	Carboxyesterase polypeptides for amide coupling	20171213
CN-111699250-A	Carboxyesterase polypeptides for amide coupling	20171213

PMID	Publication Date	Title	Journal
22346990	20120201	3,3-Dimethyl-1,2,3,4-tetra-hydro-cyclo-penta-[b]indole-1,2-dione (bruceolline E)	Acta crystallographica. Section E, Structure reports online

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Complexity:	217
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	189.078978594
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	189.078978594
Rotatable Bond Count:	3
Topological Polar Surface Area:	42.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2