β-Indolylacetic acid methyl ester

C11H11NO2CAS 1912-33-0189.21 g/mol

Open in Covalent MOL file
OONH
Ester

Properties

Molecular formula
C11H11NO2
Molar mass
189.21 g/mol
Exact mass
189.0790 Da
Melting point
125 °C
Boiling point
185–190 °C (at 3 Torr)
logP
1.88Crippen estimate
Polar surface area
42.1 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

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
1912-33-0
SMILES
COC(=O)Cc1c[nH]c2ccccc12
InChIKey
KTHADMDGDNYQRX-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3

Weigh it out

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

Names and synonyms

12 names
  • Indole-3-acetic acid, methyl ester
  • 1H-Indole-3-acetic acid, methyl ester
  • Methyl β-indoleacetate
  • Methyl indole-3-acetate
  • IAA methyl ester
  • Methyl indol-3-ylacetate
  • Indolyl-3-acetic acid methyl ester
  • NSC 63806
  • Methyl 1H-indol-3-ylacetate
  • (1H-Indol-3-yl)acetic acid methyl ester
  • Methyl 2-(1H-indol-3-yl)acetate
  • Methyl 1H-indole-3-acetate

Work with β-Indolylacetic acid methyl ester

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

Ethyl 1H-indole-3-acetate778-82-570 % similar Indole-3-acetone1201-26-962 % similar Methyl 1-naphthylacetate2876-78-057 % similar Indole-3-acetic acid87-51-457 % similar Methyl indole-3-carboxylate942-24-554 % similar 3-Indolylacetic acid potassium salt2338-19-453 % similar Indole-3-pyruvic acid392-12-153 % similar (R)-Tryptophan methyl ester monohydrochloride14907-27-853 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Ethoxy-1H-indole-3-carbaldehyde169789-47-3 2-Methyl-1H-indole-3-acetic acid1912-43-2 5-Methyl-3-indoleacetic acid1912-47-6 1-Methyl-3-indoleacetic acid1912-48-7 1,2-Dimethyl-1H-indole-3-carboxylic acid20357-15-7 5-Methylindole-3-carboxylic acid methyl ester227960-12-5 Isopropylphthalimide304-17-6 Ethyl indole-5-carboxylate32996-16-0

Elsewhere

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