5-(Phenylmethoxy)-1H-indole-3-carboxaldehyde

C16H13NO2CAS 6953-22-6251.28 g/mol

Open in Covalent MOL file
OHNO
AldehydeEther

Properties

Molecular formula
C16H13NO2
Molar mass
251.28 g/mol
Exact mass
251.0946 Da
Melting point
240–241 °C
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 68 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, P501

Identifiers

CAS number
6953-22-6
SMILES
O=Cc1c[nH]c2ccc(OCc3ccccc3)cc12
InChIKey
DJGNUBADRQIDNQ-UHFFFAOYSA-N
InChI
InChI=1S/C16H13NO2/c18-10-13-9-17-16-7-6-14(8-15(13)16)19-11-12-4-2-1-3-5-12/h1-10,17H,11H2

Weigh it out

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

Names and synonyms

7 names
  • 1H-Indole-3-carboxaldehyde, 5-(phenylmethoxy)-
  • Indole-3-carboxaldehyde, 5-(benzyloxy)-
  • 5-Benzyloxy-3-formylindole
  • 5-Benzyloxy-3-indolecarboxaldehyde
  • NSC 71049
  • 5-Benzyloxy-1H-indole-3-carboxaldehyde
  • 5-(Phenylmethoxy)-1H-indole-3-carbaldehyde

Work with 5-(Phenylmethoxy)-1H-indole-3-carboxaldehyde

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-Ethoxy-1H-indole-3-carbaldehyde169789-47-365 % similar 5-Methoxyindole-3-carbaldehyde10601-19-158 % similar 2-Methyl 4-benzyloxybenzaldehyde101093-56-558 % similar 5-(Benzyloxy)tryptamine20776-45-857 % similar 2-[5-(Benzyloxy)-1H-indol-3-yl]acetonitrile2436-15-956 % similar 4-Benzyloxy-2-methoxybenzaldehyde58026-14-555 % similar N,N-Dimethyl-5-(phenylmethoxy)-1H-indole-3-methanamine1453-97-055 % similar 5-Benzyloxyindole-3-acetic acid4382-53-055 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-(Phenylmethyl)-1H-indole-3-carboxylic acid27018-76-4 4-Benzyloxyindole-3-carboxaldehyde7042-71-9 6-(Benzyloxy)-1H-indole-3-carbaldehyde92855-64-6 7-Benzyloxyindole-3-carbaldehyde92855-65-7

Elsewhere

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