Methyl 6-Bromoindole-3-carboxylate - CAS 868656-97-7

Catalog:	BB038099
Product Name:	Methyl 6-Bromoindole-3-carboxylate
CAS:	868656-97-7
Synonyms:	6-bromo-1H-indole-3-carboxylic acid methyl ester; methyl 6-bromo-1H-indole-3-carboxylate

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Computed Properties

IUPAC Name:	methyl 6-bromo-1H-indole-3-carboxylate
Description:	Methyl 6-Bromoindole-3-carboxylate (CAS# 868656-97-7) is a useful research chemical compound.
Molecular Weight:	254.08
Molecular Formula:	C10H8BrNO2
Canonical SMILES:	COC(=O)C1=CNC2=C1C=CC(=C2)Br
InChI:	InChI=1S/C10H8BrNO2/c1-14-10(13)8-5-12-9-4-6(11)2-3-7(8)9/h2-5,12H,1H3
InChI Key:	SKZJYJMYLUQJPG-UHFFFAOYSA-N
LogP:	2.71700

Publication Number	Title	Priority Date
WO-2020249064-A1	Compounds for modulating fxr	20190614
AU-2018357878-A1	Spirocyclic compounds as farnesoid X receptor modulators	20171101
CA-3081424-A1	Spirocyclic compounds as farnesoid x receptor modulators	20171101
CN-111278821-A	Spiro compounds as farnesoid X receptor modulators	20171101
TW-201922737-A	Spiro compound as a farnesol X receptor modulator	20171101

PMID	Publication Date	Title	Journal
19140074	20090101	Iotrochotamides I and II: new ceramides from the Indonesian sponge Iotrochota purpurea	Natural product research
16252912	20051001	Investigation of brominated tryptophan alkaloids from two thorectidae sponges: Thorectandra and Smenospongia	Journal of natural products

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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
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.3