chempirical

1-(Phenylmethyl)-1H-indole-3-carboxylic acid

C16H13NO2CAS 27018-76-4251.29 g/mol

Open in Covalent MOL file
OOHN
Carboxylic acid

Properties

Molecular formula
C16H13NO2
Molar mass
251.29 g/mol
Exact mass
251.0946 Da
Melting point
195–196 °C
logP
3.39Crippen estimate
Polar surface area
42.2 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
3

Identifiers

CAS number
27018-76-4
SMILES
O=C(O)c1cn(Cc2ccccc2)c2ccccc12
InChIKey
LVYDDRHDOKXFMW-UHFFFAOYSA-N
InChI
InChI=1S/C16H13NO2/c18-16(19)14-11-17(10-12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h1-9,11H,10H2,(H,18,19)

Weigh it out

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

Names and synonyms

4 names
  • 1H-Indole-3-carboxylic acid, 1-(phenylmethyl)-
  • Indole-3-carboxylic acid, 1-benzyl-
  • 1-Benzylindole-3-carboxylic acid
  • 1-Benzyl-1H-indole-3-carboxylic acid

Work with 1-(Phenylmethyl)-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-Benzyl-1H-indole-3-carbaldehyde10511-51-051 % similar 1,4-Naphthalenedicarboxylic acid605-70-946 % similar 2-(2-Phenylethyl)benzoic acid4890-85-145 % similar Tiplaxtinin393105-53-843 % similar 2-(Benzyloxy)benzoic acid14389-86-742 % similar N-Benzylanthranilic acid6622-55-542 % similar Amfonelic acid15180-02-642 % similar Phthalic acid88-99-342 % similar

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

Same formula

5-(Phenylmethoxy)-1H-indole-3-carboxaldehyde6953-22-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook