chempirical

5-Methyl-3-indoleacetic acid

C11H11NO2CAS 1912-47-6189.21 g/mol

Open in Covalent MOL file
HNOOH
Carboxylic acid

Properties

Molecular formula
C11H11NO2
Molar mass
189.21 g/mol
Exact mass
189.0790 Da
Melting point
151 °C
logP
2.10Crippen estimate
Polar surface area
53.1 Ų
H-bond donors / acceptors
2 / 1
Rotatable bonds
2

Identifiers

CAS number
1912-47-6
SMILES
Cc1ccc2[nH]cc(CC(=O)O)c2c1
InChIKey
VYFDKXJAORBSAW-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO2/c1-7-2-3-10-9(4-7)8(6-12-10)5-11(13)14/h2-4,6,12H,5H2,1H3,(H,13,14)

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

Names and synonyms

5 names
  • 1H-Indole-3-acetic acid, 5-methyl-
  • Indole-3-acetic acid, 5-methyl-
  • 5-Methyl-1H-indole-3-acetic acid
  • 2-(5-Methyl-1H-indol-3-yl)acetic acid
  • NSC 21428

Work with 5-Methyl-3-indoleacetic 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-Hydroxyindoleacetic acid1321-73-968 % similar 5-Hydroxyindoleacetic acid54-16-068 % similar 5-Methoxyindoleacetic acid3471-31-667 % similar (5-Bromo-1H-indol-3-yl)acetic acid40432-84-667 % similar 5-Fluoroindole-3-acetic acid443-73-267 % similar Indole-3-acetic acid87-51-463 % similar 5-Methyl-dl-tryptophan951-55-358 % similar 2,5-Dimethylbenzeneacetic acid13612-34-556 % similar

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

Same formula

β-Indolylacetic acid methyl ester1912-33-0 2-Methyl-1H-indole-3-acetic acid1912-43-2 1,2-Dimethyl-1H-indole-3-carboxylic acid20357-15-7 N-Isopropylphthalimide304-17-6 3,4-Dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile35202-54-1 4-(2-Oxo-1-pyrrolidinyl)benzaldehyde36151-45-8 Ethyl 1H-indole-2-carboxylate3770-50-1 Ethyl α-cyanophenylacetate4553-07-5

Elsewhere

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