Methyl indole-3-carboxylate

C₁₀H₉NO₂CAS 942-24-5175.19 g/mol

Open in Covalent MOL file

Ester

Properties

Molecular formula: C₁₀H₉NO₂
Molar mass: 175.19 g/mol
Exact mass: 175.0633 Da
logP: 1.95Crippen estimate
Polar surface area: 42.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation97.6% of notifiers
H319 Causes serious eye irritation97.6% of notifiers
H335 May cause respiratory irritation95.2% of notifiers

Aggregated from 42 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

942-24-5

SMILES

COC(=O)C1=CNC2=CC=CC=C21

InChIKey

QXAUTQFAWKKNLM-UHFFFAOYSA-N

InChI

InChI=1S/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H3

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.10 (br s, 1H), 7.92 (s, 1H), 7.65 (dd, J = 7.9, 1.2 Hz, 1H), 7.40 (dd, J = 8.1, 1.0 Hz, 1H), 7.19 (m, J = 8.1, 7.1, 1.2 Hz, 1H), 7.12 (m, J = 7.9, 7.1, 1.0 Hz, 1H), 3.91 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 167.1, 135.7, 129.0, 125.3, 122.0, 120.8, 119.8, 111.1, 104.3, 51.6.

[M + H]+

[M + H]+ Calcd for C10H10NO2 176.0706

[M + Na]+

[M + Na]+ Calcd for C10H9NNaO2 198.0525

[M − H]−

[M − H]− Calcd for C10H8NO2 174.0561

Elemental analysis

Anal. Calcd for C10H9NO2: C, 68.56; H, 5.18; N, 8.00.

Weigh it out

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

Work with Methyl 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

Methyl indolyl-3-glyoxylate18372-22-066 % similar Ethyl indole-3-carboxylate776-41-066 % similar Methyl 1H-indole-4-carboxylate39830-66-565 % similar 5-Methylindole-3-carboxylic acid methyl ester227960-12-564 % similar Methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate808137-94-260 % similar 2-(1H-Indol-3-ylcarbonyl)-4-thiazolecarboxylic acid methyl ester448906-42-160 % similar 3-Acetylindole703-80-058 % similar Indole-3-carboxylic acid771-50-658 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl indole-5-carboxylate1011-65-0 5-Methylindole-2-carboxylic acid10241-97-1 Methyl 4-cyano-2-methylbenzoate103261-67-2 5-Methoxyindole-3-carbaldehyde10601-19-1 Methyl 1H-indole-2-carboxylate1202-04-6 1-Methyl-1H-indole-2-carboxylic acid16136-58-6 2,3,4,5-Tetrahydro-1H-1-benzazepine-2,5-dione16511-38-9 4-Hydroxy-1-methyl-2(1H)-quinolinone1677-46-9

Elsewhere

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