1,2-Dimethyl-1H-indole-3-carboxylic acid

C₁₁H₁₁NO₂CAS 20357-15-7189.21 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₁₁H₁₁NO₂
Molar mass: 189.21 g/mol
Exact mass: 189.0790 Da
Melting point: 185 °C
logP: 2.18Crippen estimate
Polar surface area: 42.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed20% of notifiers
H312 Harmful in contact with skin20% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled20% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 5 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

20357-15-7

SMILES

Cc1c(C(=O)O)c2ccccc2n1C

InChIKey

XYRXQPDMBJNYIU-UHFFFAOYSA-N

InChI

InChI=1S/C11H11NO2/c1-7-10(11(13)14)8-5-3-4-6-9(8)12(7)2/h3-6H,1-2H3,(H,13,14)

Weigh it out

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

Names and synonyms

3 names

1H-Indole-3-carboxylic acid, 1,2-dimethyl-
Indole-3-carboxylic acid, 1,2-dimethyl-
1,2-Dimethylindole-3-carboxylic acid

Work with 1,2-Dimethyl-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

1,2-Dimethyl-1H-indole-3-carboxaldehyde38292-40-951 % similar 1,2-Dimethyl-1H-indole-3-carbonitrile51072-84-551 % similar 1-Methyl-1H-indole-3-carboxylic acid32387-21-649 % similar 1-Methylindazole-3-carboxylic acid50890-83-049 % similar 1-Methyl-1H-indole-2-carboxylic acid16136-58-646 % similar N-Methylcarbazole1484-12-445 % similar 9-Anthracenecarboxylic acid723-62-645 % similar 3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carboxylic acid61226-19-544 % 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-Methyl-3-indoleacetic acid1912-48-7 5-Methylindole-3-carboxylic acid methyl ester227960-12-5 Isopropylphthalimide304-17-6 Ethyl indole-5-carboxylate32996-16-0

Elsewhere

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