1-Methyl-1H-indole-5-carboxylic acid

C₁₀H₉NO₂CAS 186129-25-9175.19 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

Danger

H301 Toxic if swallowed25% of notifiers
H302 Harmful if swallowed25% of notifiers
H311 Toxic in contact with skin25% of notifiers
H315 Causes skin irritation75% of notifiers
H319 Causes serious eye irritation75% of notifiers
H331 Toxic if inhaled25% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation75% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

186129-25-9

SMILES

CN1C=CC2=C1C=CC(=C2)C(=O)O

InChIKey

UHQAIJFIXCOBCN-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 1-Methyl-1H-indole-5-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

2,6-Naphthalenedicarboxylic acid1141-38-455 % similar 2-Naphthoic acid93-09-449 % similar N(1)-Methyl-2-pyridone-5-carboxylic acid3719-45-748 % similar 5-Bromo-1-methyl-1H-indole10075-52-247 % similar 1-Methyl-1H-indol-5-amine102308-97-447 % similar 2-Anthracenecarboxylic acid613-08-147 % similar 6-Isoquinolinecarboxylic acid106778-43-246 % similar 6-Hydroxy-2-naphthoic acid16712-64-446 % 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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