chempirical

5-Methylindole-3-carboxylic acid methyl ester

C11H11NO2CAS 227960-12-5189.21 g/mol

Open in Covalent MOL file
HNOO
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 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

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

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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 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 5-Methoxy-1H-indole-3-carboxylic acid10242-01-048 % 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 N-Isopropylphthalimide304-17-6 Ethyl indole-5-carboxylate32996-16-0

Elsewhere

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