5-Methoxyindoleacetic acid

C₁₁H₁₁NO₃CAS 3471-31-6205.21 g/mol

Open in Covalent MOL file

Carboxylic acid Ether

Properties

Molecular formula: C₁₁H₁₁NO₃
Molar mass: 205.21 g/mol
Exact mass: 205.0739 Da
Melting point: 146–147 °C
logP: 1.80Crippen estimate
Polar surface area: 62.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 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

3471-31-6

SMILES

COc1ccc2[nH]cc(CC(=O)O)c2c1

InChIKey

COCNDHOPIHDTHK-UHFFFAOYSA-N

InChI

InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)

Weigh it out

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

Names and synonyms

11 names

1H-Indole-3-acetic acid, 5-methoxy-
Indole-3-acetic acid, 5-methoxy-
5-Methoxy-1H-indole-3-acetic acid
5-Methoxy-3-indoleacetic acid
5-Methoxy-3-indolylacetic acid
5-Methyloxyindole-3-acetic acid
Methoxyindoleacetic acid
5-Methoxy-IAA
2-(5-Methoxy-3-indolyl)acetic acid
2-(5-Methoxy-1H-indol-3-yl)acetic acid
(5-Methoxy-1H-indol-3-yl)acetic acid

Work with 5-Methoxyindoleacetic 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

5-Methyl-3-indoleacetic acid1912-47-667 % similar 5-Hydroxyindoleacetic acid1321-73-965 % similar 5-Hydroxyindoleacetic acid54-16-065 % similar 5-Benzyloxyindole-3-acetic acid4382-53-065 % similar (5-Bromo-1H-indol-3-yl)acetic acid40432-84-664 % similar 5-Fluoroindole-3-acetic acid443-73-264 % similar 7-Methoxy-1-naphthaleneacetic acid6836-22-261 % similar 2,5-Dimethoxyphenylacetic acid1758-25-460 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(S)-1-Benzyl-3-hydroxypyrrolidine-2,5-dione101469-91-4 Methyl 4-methoxy-1H-indole-2-carboxylate111258-23-2 Rel-(3R,4S)-3-(Acetyloxy)-4-phenyl-2-azetidinone133066-59-8 6,7-Dimethoxy-4-hydroxyquinoline13425-93-9 (2Z)-4-Oxo-4-[(phenylmethyl)amino]-2-butenoic acid15329-69-8 Ethyl 5-aminobenzofuran-2-carboxylate174775-48-5 7-Amino-4-(methoxymethyl)-2H-chromen-2-one175205-10-4 Indole-3-lactic acid1821-52-9

Elsewhere

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