3-Formyl-1H-indole-1-acetic acid

C₁₁H₉NO₃CAS 138423-98-0203.20 g/mol

Open in Covalent MOL file

Aldehyde Carboxylic acid

Properties

Molecular formula: C₁₁H₉NO₃
Molar mass: 203.20 g/mol
Exact mass: 203.0582 Da
logP: 1.54Crippen estimate
Polar surface area: 59.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 43 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

138423-98-0

SMILES

O=Cc1cn(CC(=O)O)c2ccccc12

InChIKey

ZUUGBTJTGRTIFK-UHFFFAOYSA-N

InChI

InChI=1S/C11H9NO3/c13-7-8-5-12(6-11(14)15)10-4-2-1-3-9(8)10/h1-5,7H,6H2,(H,14,15)

Weigh it out

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

Names and synonyms

4 names

1H-Indole-1-acetic acid, 3-formyl-
(3-Formyl-1-indolyl)aceticacid
2-(3-Formyl-1H-indol-1-yl)acetic acid
2-(3-Formylindol-1-yl)acetic acid

Work with 3-Formyl-1H-indole-1-acetic acid

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

1-Benzyl-1H-indole-3-carbaldehyde10511-51-057 % similar 1-Acetylindole-3-carboxaldehyde22948-94-350 % similar 1H-Indole-1-acetic acid24297-59-449 % similar N-(Carboxymethyl)acridone38609-97-148 % similar 1-Methylindole-3-carboxaldehyde19012-03-448 % similar Benzoimidazol-1-yl-acetic acid40332-16-947 % similar (2-Formylphenoxy)acetic acid6280-80-443 % similar 1-Methyl-3-indoleacetic acid1912-48-742 % 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 Methyl 3-formyl-1H-indole-6-carboxylate133831-28-4 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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