Ethyl 1H-indole-2-carboxylate

C₁₁H₁₁NO₂CAS 3770-50-1189.21 g/mol

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Properties

Molecular formula: C₁₁H₁₁NO₂
Molar mass: 189.21 g/mol
Exact mass: 189.0790 Da
Melting point: 122–125 °C
logP: 2.34Crippen estimate
Polar surface area: 42.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers

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

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number

3770-50-1

SMILES

CCOC(=O)c1cc2ccccc2[nH]1

InChIKey

QQXQAEWRSVZPJM-UHFFFAOYSA-N

InChI

InChI=1S/C11H11NO2/c1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h3-7,12H,2H2,1H3

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Names and synonyms

6 names

1H-Indole-2-carboxylic acid, ethyl ester
Indole-2-carboxylic acid, ethyl ester
Ethyl indole-2-carboxylate
2-Carbethoxyindole
2-Ethoxycarbonylindole
NSC 10076

Reactions

ETHYL INDOLE-2-CARBOXYLATE (Indole-2-carboxylic acid, ethyl ester)product

Work with Ethyl 1H-indole-2-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

Ethyl 6-bromoindole-2-carboxylate103858-53-367 % similar Ethyl 5-hydroxy-1H-indole-2-carboxylate24985-85-167 % similar Ethyl 5-fluoroindole-2-carboxylate348-36-767 % similar Ethyl 6-fluoro-1H-indole-2-carboxylate348-37-867 % similar Ethyl 5-chloro-1H-indole-2-carboxylate4792-67-067 % similar Methyl 1H-indole-2-carboxylate1202-04-666 % similar Ethyl 5-methoxy-1H-indole-2-carboxylate4792-58-965 % similar 4-Bromoindole-2-carboxylic acid ethyl ester103858-52-264 % 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 5-Methyl-3-indoleacetic acid1912-47-6 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 α-cyanophenylacetate4553-07-5

Elsewhere

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