3-Cyano-1H-indole-5-carboxylic acid

C₁₀H₆N₂O₂CAS 889942-87-4186.17 g/mol

Open in Covalent MOL file

Carboxylic acid Nitrile

Properties

Molecular formula: C₁₀H₆N₂O₂
Molar mass: 186.17 g/mol
Exact mass: 186.0429 Da
logP: 1.74Crippen estimate
Polar surface area: 76.9 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Identifiers

CAS number

889942-87-4

SMILES

N#Cc1c[nH]c2ccc(C(=O)O)cc12

InChIKey

LISOQAPDNRYDND-UHFFFAOYSA-N

InChI

InChI=1S/C10H6N2O2/c11-4-7-5-12-9-2-1-6(10(13)14)3-8(7)9/h1-3,5,12H,(H,13,14)

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

Names and synonyms

1 names

1H-Indole-5-carboxylic acid, 3-cyano-

Work with 3-Cyano-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

4-Cyano-3-fluorobenzoic acid176508-81-953 % similar 4-Cyanobenzoic acid619-65-848 % similar 3-Cyano-4-(1-methylethoxy)benzoic acid258273-31-347 % similar 1H-Indole-5-carboxylic acid1670-81-147 % similar 3-Cyanobenzoic acid1877-72-147 % similar 5-Bromo-1H-indole-3-carboxylic acid10406-06-143 % similar 1H-Indole-6-carboxylic acid1670-82-243 % similar 5-Chloroindole-3-carboxylic acid10406-05-043 % similar

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

Same formula

Tyrphostin 23118409-57-7

Elsewhere

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