chempirical

(5-Bromo-1H-indol-3-yl)acetic acid

C10H8BrNO2CAS 40432-84-6254.08 g/mol

Open in Covalent MOL file
OHONHBr
Aryl halideCarboxylic acid

Properties

Molecular formula
C10H8BrNO2
Molar mass
254.08 g/mol
Exact mass
252.9738 Da
logP
2.56Crippen estimate
Polar surface area
53.1 Ų
H-bond donors / acceptors
2 / 1
Rotatable bonds
2

Identifiers

CAS number
40432-84-6
SMILES
O=C(O)Cc1c[nH]c2ccc(Br)cc12
InChIKey
WTFGHMZUJMRWBK-UHFFFAOYSA-N
InChI
InChI=1S/C10H8BrNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)

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Names and synonyms

7 names
  • 1H-Indole-3-acetic acid, 5-bromo-
  • (5-Bromoindol-3-yl)acetic acid
  • 5-Bromo-1H-indole-3-acetic acid
  • 5-Bromo-IAA
  • 5-Bromo-3-indoleacetic acid
  • 2-(5-Bromo-1H-indol-3-yl)acetic acid
  • NSC 88145

Work with (5-Bromo-1H-indol-3-yl)acetic acid

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

5-Bromo-1H-indole-3-butanoic acid13993-31-274 % similar 5-Hydroxyindoleacetic acid1321-73-973 % similar 5-Hydroxyindoleacetic acid54-16-073 % similar 5-Methyl-3-indoleacetic acid1912-47-667 % similar 5-Bromo-1H-indole-3-acetamide196081-79-567 % similar 5-Fluoroindole-3-acetic acid443-73-267 % similar 5-Methoxyindoleacetic acid3471-31-664 % similar Indole-3-acetic acid87-51-463 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Methyl 6-bromoindole-4-carboxylate107650-22-6 N-Acetyl-5-bromo-3-hydroxyindole114165-30-9 5-Bromindoxyl acetate17357-14-1 N-(2-Bromoethyl)phthalimide574-98-1

Elsewhere

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