Methyl 7-Bromo-1H-indole-5-carboxylate - CAS 885523-35-3

Catalog:	BB038998
Product Name:	Methyl 7-Bromo-1H-indole-5-carboxylate
CAS:	885523-35-3
Synonyms:	7-bromo-1H-indole-5-carboxylic acid methyl ester; methyl 7-bromo-1H-indole-5-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	methyl 7-bromo-1H-indole-5-carboxylate
Description:	Methyl 7-Bromo-1H-indole-5-carboxylate (CAS# 885523-35-3) is a useful research chemical.
Molecular Weight:	254.08
Molecular Formula:	C10H8BrNO2
Canonical SMILES:	COC(=O)C1=CC(=C2C(=C1)C=CN2)Br
InChI:	InChI=1S/C10H8BrNO2/c1-14-10(13)7-4-6-2-3-12-9(6)8(11)5-7/h2-5,12H,1H3
InChI Key:	IVZPRTUZPQFXKG-UHFFFAOYSA-N
LogP:	2.71700

Publication Number	Title	Priority Date
CN-112300129-A	Heterocyclic compounds as BCR-ABL inhibitors	20190729
WO-2021018194-A1	Heterocyclic compounds as bcr-abl inhibitors	20190729
CN-112300129-B	Heterocyclic compounds as BCR-ABL inhibitors	20190729
TW-202010742-A	Substituted benzofuran, benzopyrrole,benzothiophene, and structurally related complement inhibitors	20180406
US-2019345135-A1	Substituted benzofuran, benzopyrrole, benzothiophene, and structurally related complement inhibitors	20180406

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	234
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	252.97384
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	252.97384
Rotatable Bond Count:	2
Topological Polar Surface Area:	42.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6