4-Benzyloxy-3-indoleacetonitrile

C₁₇H₁₄N₂OCAS 1464-11-5262.31 g/mol

Open in Covalent MOL file

Ether Nitrile

Properties

Molecular formula: C₁₇H₁₄N₂O
Molar mass: 262.31 g/mol
Exact mass: 262.1106 Da
logP: 3.81Crippen estimate
Polar surface area: 48.8 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Identifiers

CAS number

1464-11-5

SMILES

C1=CC=C(C=C1)COC2=CC=CC3=C2C(=CN3)CC#N

InChIKey

OCROQGOQZBRSBQ-UHFFFAOYSA-N

InChI

InChI=1S/C17H14N2O/c18-10-9-14-11-19-15-7-4-8-16(17(14)15)20-12-13-5-2-1-3-6-13/h1-8,11,19H,9,12H2

Weigh it out

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

Names and synonyms

1 names

2-[4-(Benzyloxy)-1H-indol-3-yl]acetonitrile

Work with 4-Benzyloxy-3-indoleacetonitrile

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-Benzyloxyphenylacetonitrile92552-22-261 % similar 4-Benzyloxyindole-3-carboxaldehyde7042-71-956 % similar 3-Benzyloxyphenylacetonitrile20967-96-849 % similar Indole-3-acetonitrile771-51-749 % similar 4-Benzyloxyindole20289-26-348 % similar 4-Benzyloxy-3-methoxyphenylacetonitrile1700-29-446 % similar 4-Benzyloxyphenylacetonitrile838-96-044 % similar 7-(Benzyloxy)-1H-indole20289-27-442 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-[5-(Benzyloxy)-1H-indol-3-yl]acetonitrile2436-15-9 Orange OT2646-17-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook