Methyl 3-formyl-1H-indole-6-carboxylate

C₁₁H₉NO₃CAS 133831-28-4203.20 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₁H₉NO₃
Molar mass: 203.20 g/mol
Exact mass: 203.0582 Da
logP: 1.77Crippen estimate
Polar surface area: 59.2 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H315+H320 Cause skin and eye irritation50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation50% of notifiers
H320 Causes eye irritation50% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 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

133831-28-4

SMILES

COC(=O)C1=CC2=C(C=C1)C(=CN2)C=O

InChIKey

KRDRROJESQUFMJ-UHFFFAOYSA-N

InChI

InChI=1S/C11H9NO3/c1-15-11(14)7-2-3-9-8(6-13)5-12-10(9)4-7/h2-6,12H,1H3

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Names and synonyms

1 names

Methyl 3-formylindole-6-carboxylate

Work with Methyl 3-formyl-1H-indole-6-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

6-Methoxy-1H-indole-3-carbaldehyde70555-46-357 % similar Methyl 3-formyl-4-hydroxybenzoate24589-99-956 % similar 6-Methylindole-3-carboxaldehyde4771-49-753 % similar Methyl indole-6-carboxylate50820-65-051 % similar Methyl 3-formyl-4-nitrobenzoate 97148625-35-850 % similar Methyl 4-formyl-3-nitrobenzoate153813-69-550 % similar Methyl 4-formylbenzoate1571-08-050 % similar 6-Bromoindole-3-carbaldehyde17826-04-950 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Methyl-3-phenylisoxazole-4-carboxylic acid1136-45-4 3-Hydroxy-2-methyl-4-quinolinecarboxylic acid117-57-7 3-Formyl-1H-indole-1-acetic acid138423-98-0 4-Methoxy-2-quinolinecarboxylic acid15733-83-2 (S)-(+)-N-(2,3-Epoxypropyl)phthalimide161596-47-0 N-(2-Methoxyphenyl)maleimide17392-68-6 Methyl indolyl-3-glyoxylate18372-22-0 3-Formyl-1H-indole-5-carboxylic acid methyl ester197506-83-5

Elsewhere

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