6-(Benzyloxy)-1H-indole-3-carbaldehyde

C16H13NO2CAS 92855-64-6251.28 g/mol

Open in Covalent MOL file
OHNO
AldehydeEther

Properties

Molecular formula
C16H13NO2
Molar mass
251.28 g/mol
Exact mass
251.0946 Da
logP
3.56Crippen estimate
Polar surface area
42.1 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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
92855-64-6
SMILES
C1=CC=C(C=C1)COC2=CC3=C(C=C2)C(=CN3)C=O
InChIKey
UUKFCVCTRWNXBI-UHFFFAOYSA-N
InChI
InChI=1S/C16H13NO2/c18-10-13-9-17-16-8-14(6-7-15(13)16)19-11-12-4-2-1-3-5-12/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), 7.56 (d, J = 7.9 Hz, 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), 6.92 (d, J = 1.0 Hz, 1H), 6.64 (dd, J = 7.9, 1.0 Hz, 1H), 5.09 (s, 2H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 192.1, 153.4, 140.8, 137.3, 128.5, 127.5, 126.9, 125.4, 121.8, 121.4, 110.8, 105.4, 96.7, 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.

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Names and synonyms

1 name
  • 6-Benzyloxyindole-3-carboxaldehyde

Work with 6-(Benzyloxy)-1H-indole-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

6-Methoxy-1H-indole-3-carbaldehyde70555-46-359 % similar 2-Methyl 4-benzyloxybenzaldehyde101093-56-557 % similar 4-Benzyloxy-2-methoxybenzaldehyde58026-14-554 % similar 5-Ethoxy-1H-indole-3-carbaldehyde169789-47-353 % similar 4-Benzyloxy-2-formylphenylboronic acid139962-97-353 % similar Indole-3-carbaldehyde487-89-851 % similar 4-(Benzyloxy)benzaldehyde4397-53-951 % similar 3-Benzyloxybenzaldehyde1700-37-451 % 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 7-Benzyloxyindole-3-carbaldehyde92855-65-7

Elsewhere

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