1-Methyl-3-indoleacetic acid

C11H11NO2CAS 1912-48-7189.21 g/mol

Open in Covalent MOL file
NOOH
Carboxylic acid

Properties

Molecular formula
C11H11NO2
Molar mass
189.21 g/mol
Exact mass
189.0790 Da
logP
1.81Crippen estimate
Polar surface area
42.2 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 42 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
1912-48-7
SMILES
CN1C=C(C2=CC=CC=C21)CC(=O)O
InChIKey
NAIPEFIYIQFVFC-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO2/c1-12-7-8(6-11(13)14)9-4-2-3-5-10(9)12/h2-5,7H,6H2,1H3,(H,13,14)

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

Names and synonyms

1 names
  • 2-(1-Methyl-1H-indol-3-yl)acetic acid

Work with 1-Methyl-3-indoleacetic 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-Methyl-D-tryptophan110117-83-457 % similar 1-Methyl-L-tryptophan21339-55-957 % similar 1-Methyl-1H-indole-3-carboxylic acid32387-21-654 % similar 1,2-Benzenediacetic acid7500-53-051 % similar Benzo[B]furan-3-ylacetic acid64175-51-551 % similar Benzo[b]thiophene-3-acetic acid1131-09-550 % similar 1-Naphthaleneacetic acid86-87-350 % similar 1-Methyl-1H-pyrrole-2-acetic acid21898-59-949 % 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 1,2-Dimethyl-1H-indole-3-carboxylic acid20357-15-7 5-Methylindole-3-carboxylic acid methyl ester227960-12-5 Isopropylphthalimide304-17-6 Ethyl indole-5-carboxylate32996-16-0

Elsewhere

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