Methyl 6-bromoindole-4-carboxylate

C₁₀H₈BrNO₂CAS 107650-22-6254.08 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₁₀H₈BrNO₂
Molar mass: 254.08 g/mol
Exact mass: 252.9738 Da
logP: 2.72Crippen estimate
Polar surface area: 42.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

107650-22-6

SMILES

COC(=O)c1cc(Br)cc2[nH]ccc12

InChIKey

KPFSQBKJYHWFME-UHFFFAOYSA-N

InChI

InChI=1S/C10H8BrNO2/c1-14-10(13)8-4-6(11)5-9-7(8)2-3-12-9/h2-5,12H,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names

1H-Indole-4-carboxylic acid, 6-bromo-, methyl ester
Methyl 6-bromo-1H-indole-4-carboxylate

Work with Methyl 6-bromoindole-4-carboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

6-Fluoro-1H-indole-4-carboxylic acid methyl ester1082040-43-467 % similar 6-Bromo-4-indazolecarboxylic acid methyl ester885518-49-061 % similar Methyl 1H-indole-4-carboxylate39830-66-561 % similar 6-Bromo-4-methoxy-1H-indole393553-57-652 % similar Methyl 2,5-dibromobenzoate57381-43-852 % similar Methyl 5-bromo-2-oxo-1,2-dihydro-3-pyridinecarboxylate120034-05-152 % similar Methyl 4-amino-6-indolecarboxylate121561-15-752 % similar Methyl 5-bromo-2-methylbenzoate79669-50-451 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-Acetyl-5-bromo-3-hydroxyindole114165-30-9 5-Bromindoxyl acetate17357-14-1 (5-Bromo-1H-indol-3-yl)acetic acid40432-84-6 N-(2-Bromoethyl)phthalimide574-98-1 Methyl 4-bromo-1H-indole-6-carboxylate882679-96-1

Elsewhere

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