Ethyl Indole-3-carboxylate - CAS 776-41-0

Catalog:	BB036002
Product Name:	Ethyl Indole-3-carboxylate
CAS:	776-41-0
Synonyms:	1H-indole-3-carboxylic acid ethyl ester; ethyl 1H-indole-3-carboxylate

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Computed Properties

IUPAC Name:	ethyl 1H-indole-3-carboxylate
Description:	Ethyl Indole-3-carboxylate (CAS# 776-41-0) is a compound that has been isolated from the south China sea sponge, Xetospongia testudinaria.
Molecular Weight:	189.21
Molecular Formula:	C11H11NO2
Canonical SMILES:	CCOC(=O)C1=CNC2=CC=CC=C21
InChI:	InChI=1S/C11H11NO2/c1-2-14-11(13)9-7-12-10-6-4-3-5-8(9)10/h3-7,12H,2H2,1H3
InChI Key:	XOUHVMVYFOXTMN-UHFFFAOYSA-N
Boiling Point:	342.4 °C at 760 mmHg
Density:	1.21 g/cm³
MDL:	MFCD00228454
LogP:	2.34460

Publication Number	Title	Priority Date
CN-111635352-A	Indole alkaloid in traditional Chinese medicine herba Rubi Corchorifolii, and extraction and purification method and application thereof	20200630
CN-111635352-B	Indole alkaloid in traditional Chinese medicine herba Rubi Corchorifolii, and extraction and purification method and application thereof	20200630
CN-112239468-A	Metal-free and solvent-free synthesis of fused pyridine heterocycles and biomedical applications thereof	20190719
CN-110041119-A	A kind of poly- remittance agent of soil carbon dioxide	20190328
CN-108840868-A	The preparation method and application of trypoline ketone compounds with anti-tumor activity	20180801

PMID	Publication Date	Title	Journal
21583507	20090708	Ethyl 1-acetyl-1H-indole-3-carboxyl-ate	Acta crystallographica. Section E, Structure reports online

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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:	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 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3