Methyl indole-4-carboxylate - CAS 39830-66-5

Catalog:	BB024152
Product Name:	Methyl indole-4-carboxylate
CAS:	39830-66-5
Synonyms:	1H-Indole-4-carboxylic acid, methyl ester; Indole-4-carboxylic acid, methyl ester; 4-Methoxycarbonylindole; Methyl 4-indolecarboxylate

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	methyl 1H-indole-4-carboxylate
Molecular Weight:	175.18
Molecular Formula:	C10H9NO2
Canonical SMILES:	COC(=O)C1=C2C=CNC2=CC=C1
InChI:	InChI=1S/C10H9NO2/c1-13-10(12)8-3-2-4-9-7(8)5-6-11-9/h2-6,11H,1H3
InChI Key:	WEAXQUBYRSEBJD-UHFFFAOYSA-N
Boiling Point:	331.7±15.0°C at 760 Torr
Melting Point:	64°C
Purity:	≥95%
Density:	1.253±0.06 g/cm3
MDL:	MFCD00191222
LogP:	1.95450

Publication Number	Title	Priority Date
CN-112574093-A	Novel green method for preparing 3-diaryl methyl substituted indole compound	20210129
CN-112209915-A	Method for air oxidation of N-pyridine indoline compounds	20200908
US-2021115038-A1	Malic enzyme inhibitors	20191017
WO-2021046194-A1	Tryptoline-based benzothiazoles and their use as antibiotics and antibiotic resistance-modifying agents	20190903
WO-2021018298-A1	Indolo-seven-membered acyloxime compounds as parp inhibitors	20190801

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[1427004-19-0]
DBCO-PEG4-NHS ester
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[91552-11-3]
2-(3-Chlorophenyl)cyclopropanecarboxylic Acid
[957292-12-5]
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid
[59855-96-8]
2-(Methoxymethyl)thiazole-5-carboxylic Acid

Indoles

[2170450-99-2]
4-Methyl-1-(phenylsulfonyl)-1H-indole-2-carbonitrile
[20776-45-8]
5-Benzyloxytryptamine
[53995-78-1]
Ethyl 5,6-dichloro-1H-indole-2-carboxylate
[467458-46-4]
Ethyl 3-formyl-1H-indole-5-carboxylate
[927181-98-4]
Ethyl 3-formyl-1H-indole-7-carboxylate
[32996-16-0]
Ethyl indole-5-carboxylate

GHS Hazard Statement:	H315 (97.62%): 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:	205
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	175.063328530
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	175.063328530
Rotatable Bond Count:	2
Topological Polar Surface Area:	42.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6