2-[5-(Benzyloxy)-1H-indol-3-yl]acetonitrile

C17H14N2OCAS 2436-15-9262.31 g/mol

Open in Covalent MOL file
ONHN
EtherNitrile

Properties

Molecular formula
C17H14N2O
Molar mass
262.31 g/mol
Exact mass
262.1106 Da
logP
3.81Crippen estimate
Polar surface area
48.8 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from the 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
2436-15-9
SMILES
C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3CC#N
InChIKey
ADPRFNVFBYHCJQ-UHFFFAOYSA-N
InChI
InChI=1S/C17H14N2O/c18-9-8-14-11-19-17-7-6-15(10-16(14)17)20-12-13-4-2-1-3-5-13/h1-7,10-11,19H,8,12H2

Weigh it out

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

Names and synonyms

1 names
  • 5-Benzyloxyindole-3-acetonitrile

Work with 2-[5-(Benzyloxy)-1H-indol-3-yl]acetonitrile

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

5-(Benzyloxy)tryptamine20776-45-867 % similar N,N-Dimethyl-5-(phenylmethoxy)-1H-indole-3-methanamine1453-97-064 % similar 2-(5-Methoxy-1H-indol-3-yl)acetonitrile2436-17-164 % similar 5-(Benzyloxy)tryptamine monohydrochloride52055-23-963 % similar 5-Benzyloxyindole-3-acetic acid4382-53-060 % similar 5-(Phenylmethoxy)-1H-indole-3-carboxaldehyde6953-22-656 % similar Indole-3-acetonitrile771-51-756 % similar 3-Benzyloxyphenylacetonitrile20967-96-856 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Benzyloxy-3-indoleacetonitrile1464-11-5 Orange OT2646-17-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook