5-Methylindole-3-carboxylic acid methyl ester

C₁₁H₁₁NO₂CAS 227960-12-5189.21 g/mol

Open in Covalent MOL file

Ester

Properties

Molecular formula: C₁₁H₁₁NO₂
Molar mass: 189.21 g/mol
Exact mass: 189.0790 Da
logP: 2.26Crippen estimate
Polar surface area: 42.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

227960-12-5

SMILES

CC1=CC2=C(C=C1)NC=C2C(=O)OC

InChIKey

ZECAAQDHFZNFPB-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

Methyl 5-methyl-1H-indole-3-carboxylate

Work with 5-Methylindole-3-carboxylic 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

Methyl indole-3-carboxylate942-24-564 % similar Methyl 5-methylsalicylate22717-57-356 % similar Methyl 5-methylanthranilate18595-16-952 % similar Methyl 2-hydroxy-p-toluate4670-56-852 % similar Methyl 2-bromo-4-methylbenzoate87808-49-952 % similar Methyl 2-bromo-5-methylbenzoate90971-88-352 % similar Methyl 1H-indole-4-carboxylate39830-66-551 % similar 3-Formyl-1H-indole-5-carboxylic acid methyl ester197506-83-548 % 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 Isopropylphthalimide304-17-6 Ethyl indole-5-carboxylate32996-16-0

Elsewhere

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