1-Methyl-1H-indole-3-carboxylic acid

C₁₀H₉NO₂CAS 32387-21-6175.19 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₁₀H₉NO₂
Molar mass: 175.19 g/mol
Exact mass: 175.0633 Da
logP: 1.88Crippen estimate
Polar surface area: 42.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Warning

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

Aggregated from 41 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

32387-21-6

SMILES

CN1C=C(C2=CC=CC=C21)C(=O)O

InChIKey

HVRCLXXJIQTXHC-UHFFFAOYSA-N

InChI

InChI=1S/C10H9NO2/c1-11-6-8(10(12)13)7-4-2-3-5-9(7)11/h2-6H,1H3,(H,12,13)

Weigh it out

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

Names and synonyms

1 names

1-Methylindole-3-carboxylic acid

Work with 1-Methyl-1H-indole-3-carboxylic 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-(Phenylmethyl)-1H-indole-3-carboxylic acid27018-76-456 % similar 1-Methylindazole-3-carboxylic acid50890-83-054 % similar 1-Methyl-3-indoleacetic acid1912-48-754 % similar 1,4-Naphthalenedicarboxylic acid605-70-952 % similar 1,2-Dimethyl-1H-indole-3-carboxylic acid20357-15-749 % similar Phthalic acid88-99-347 % similar 1-Methyl-D-tryptophan110117-83-447 % similar 1-Methyl-L-tryptophan21339-55-947 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Methyl indole-5-carboxylate1011-65-0 5-Methylindole-2-carboxylic acid10241-97-1 Methyl 4-cyano-2-methylbenzoate103261-67-2 5-Methoxyindole-3-carbaldehyde10601-19-1 Methyl 1H-indole-2-carboxylate1202-04-6 1-Methyl-1H-indole-2-carboxylic acid16136-58-6 2,3,4,5-Tetrahydro-1H-1-benzazepine-2,5-dione16511-38-9 4-Hydroxy-1-methyl-2(1H)-quinolinone1677-46-9

Elsewhere

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