7-Benzyloxyindole-3-carbaldehyde

C₁₆H₁₃NO₂CAS 92855-65-7251.28 g/mol

Open in Covalent MOL file

Aldehyde Ether

Properties

Molecular formula: C₁₆H₁₃NO₂
Molar mass: 251.28 g/mol
Exact mass: 251.0946 Da
logP: 3.56Crippen estimate
Polar surface area: 42.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

92855-65-7

SMILES

C1=CC=C(C=C1)COC2=CC=CC3=C2NC=C3C=O

InChIKey

RNARWQXZOKWYHY-UHFFFAOYSA-N

InChI

InChI=1S/C16H13NO2/c18-10-13-9-17-16-14(13)7-4-8-15(16)19-11-12-5-2-1-3-6-12/h1-10,17H,11H2

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 9.98 (s, 1H), 8.10 (br s, 1H), 7.77 (s, 1H), 7.29 (m, J = 7.7, 1.6 Hz, 1H), 7.29 (m, J = 7.7 Hz, 2H), 7.29 (m, J = 7.7, 1.6 Hz, 2H), 7.21 (dd, J = 7.9, 1.2 Hz, 1H), 7.03 (dd, J = 7.9, 7.1 Hz, 1H), 6.71 (dd, J = 7.1, 1.2 Hz, 1H), 5.09 (s, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 192.1, 142.5, 140.8, 130.1, 128.5, 127.5, 126.9, 125.4, 121.9, 120.8, 113.1, 110.8, 107.6, 74.8.

[M + H]+

[M + H]+ Calcd for C16H14NO2 252.1019

[M + Na]+

[M + Na]+ Calcd for C16H13NNaO2 274.0838

[M − H]−

[M − H]− Calcd for C16H12NO2 250.0874

Elemental analysis

Anal. Calcd for C16H13NO2: C, 76.48; H, 5.21; N, 5.57.

Weigh it out

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

Work with 7-Benzyloxyindole-3-carbaldehyde

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-(Benzyloxy)benzaldehyde5896-17-360 % similar 7-Ethyl-1H-indole-3-carbaldehyde154989-45-450 % similar 7-Methyl-1H-indole-3-carbaldehyde4771-50-050 % similar 7-(Benzyloxy)-1H-indole20289-27-449 % similar 2-Benzyloxy-4,5-dimethoxybenzaldehyde14382-86-648 % similar 4-Benzyloxyindole20289-26-346 % similar 3,4-Bis(benzyloxy)benzaldehyde5447-02-946 % similar Indole-3-carbaldehyde487-89-845 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-(Phenylmethyl)-1H-indole-3-carboxylic acid27018-76-4 5-(Phenylmethoxy)-1H-indole-3-carboxaldehyde6953-22-6 4-Benzyloxyindole-3-carboxaldehyde7042-71-9 6-(Benzyloxy)-1H-indole-3-carbaldehyde92855-64-6

Elsewhere

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