5-Methoxy-1-(2-pyrimidinyl)-1H-indole-3-carbaldehyde
Properties
- Molecular formula
- C14H11N3O2
- Molar mass
- 253.26 g/mol
- Exact mass
- 253.0851 Da
- logP
- 2.24Crippen estimate
- Polar surface area
- 57.0 Ų
- H-bond donors / acceptors
- 0 / 4
- Rotatable bonds
- 3
Hazards
No GHS classification is on file for this compound. That is not evidence that it is harmless.
Identifiers
CAS number
886361-96-2SMILES
COC1=CC2=C(C=C1)N(C=C2C=O)C3=NC=CC=N3InChIKey
DYXNNMOTBJZTPI-UHFFFAOYSA-NInChI
InChI=1S/C14H11N3O2/c1-19-11-3-4-13-12(7-11)10(9-18)8-17(13)14-15-5-2-6-16-14/h2-9H,1H3Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 9.98 (s, 1H), 8.83 (d, J = 5.0 Hz, 2H), 7.77 (s, 1H), 7.31 (d, J = 8.1 Hz, 1H), 7.31 (t, J = 5.0 Hz, 1H), 7.17 (d, J = 1.2 Hz, 1H), 6.71 (dd, J = 8.1, 1.2 Hz, 1H), 3.80 (s, 3H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 192.1, 170.7, 158.0, 151.2, 130.1, 128.6, 125.4, 119.1, 112.1, 110.8, 107.6, 106.4, 56.0.[M + H]+
[M + H]+ Calcd for C14H12N3O2 254.0924[M + Na]+
[M + Na]+ Calcd for C14H11N3NaO2 276.0743[M − H]−
[M − H]− Calcd for C14H10N3O2 252.0779Elemental analysis
Anal. Calcd for C14H11N3O2: C, 66.40; H, 4.38; N, 16.59.Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
1 name
- 5-Methoxy-1-(pyrimidin-2-yl)-1H-indole-3-carbaldehyde
Work with 5-Methoxy-1-(2-pyrimidinyl)-1H-indole-3-carbaldehyde
Similar compounds
5-Methoxyindole-3-carbaldehyde10601-19-144 % similar
2-Bromo-4-methoxybenzaldehyde43192-31-044 % similar
2,5-Dimethoxybenzaldehyde93-02-743 % similar
2,4-Dimethoxybenzaldehyde613-45-643 % similar
4-Methoxy-2-methylbenzaldehyde52289-54-042 % similar
2-Hydroxy-4-methoxybenzaldehyde673-22-342 % similar
2-Methoxypyridine-3-carbaldehyde71255-09-942 % similar
2-Fluoro-5-methoxybenzaldehyde105728-90-341 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.