Ethyl indole-3-carboxylate

C11H11NO2CAS 776-41-0189.21 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
82 °C
logP
2.34Crippen estimate
Polar surface area
42.1 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 3 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
776-41-0
SMILES
CCOC(=O)c1c[nH]c2ccccc12
InChIKey
XOUHVMVYFOXTMN-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO2/c1-2-14-11(13)9-7-12-10-6-4-3-5-8(9)10/h3-7,12H,2H2,1H3

Weigh it out

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

Names and synonyms

5 names
  • 1H-Indole-3-carboxylic acid, ethyl ester
  • Indole-3-carboxylic acid, ethyl ester
  • NSC 63796
  • Ethyl 1H-indole-3-carboxylate
  • 3-(Ethoxycarbonyl)indole

Work with Ethyl indole-3-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

4-Hydroxyquinoline-3-carboxylic acid ethyl ester26892-90-079 % similar Methyl indole-3-carboxylate942-24-566 % similar Diethyl phthalate84-66-260 % similar Ethyl 1H-indole-3-acetate778-82-558 % similar Ethyl 1-naphthalenecarboxylate3007-97-457 % similar Ethyl 6-bromo-4-oxo-1,4-dihydroquinoline-3-carboxylate122794-99-456 % similar Ethyl 6-fluoro-4-hydroxy-3-quinolinecarboxylate318-35-456 % similar Ethyl 3-indazolecarboxylate4498-68-456 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Ethoxy-1H-indole-3-carbaldehyde169789-47-3 β-Indolylacetic acid methyl ester1912-33-0 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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook