5,6-Dibromo-1H-indole-3-carboxylic acid methyl ester

CAS	1309792-72-0
Description	Methyl 5,6-dibromo-1H-indole-3-carboxylate is a marine derived natural products found in Smenospongia sp.
Synonyms	1H-Indole-3-carboxylic acid, 5,6-dibromo-, methyl ester
IUPAC Name	Methyl 5,6-dibromo-1H-indole-3-carboxylate
Molecular Weight	332.98
Canonical SMILES	COC(=O)C1=CNC2=CC(=C(C=C21)Br)Br
InChI	InChI=1S/C10H7Br2NO2/c1-15-10(14)6-4-13-9-3-8(12)7(11)2-5(6)9/h2-4,13H,1H3
InChI Key	HLZIFELNGIMSSI-UHFFFAOYSA-N
Boiling Point	439.5±40.0 °C
Purity	95%+
Density	1.934±0.06 g/cm³
Complexity	262
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Exact Mass	332.8823
Heavy Atom Count	15
Monoisotopic Mass	330.88435
Physical State	Powder
Storage Conditions	Powder: -20°C for 3 years In solvent: -80°C for 2 years
Topological Polar Surface Area	42.1 Ų