1,1′-(1H-Indole-1,3-diyl)bis[ethanone]

C12H11NO2CAS 17537-64-3201.22 g/mol

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ONO
Ketone

Properties

Molecular formula
C12H11NO2
Molar mass
201.22 g/mol
Exact mass
201.0790 Da
Melting point
88–89 °C
logP
2.50Crippen estimate
Polar surface area
39.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
17537-64-3
SMILES
CC(=O)c1cn(C(C)=O)c2ccccc12
InChIKey
STUZJORZRZCLRI-UHFFFAOYSA-N
InChI
InChI=1S/C12H11NO2/c1-8(14)11-7-13(9(2)15)12-6-4-3-5-10(11)12/h3-7H,1-2H3
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.83 (s, 1H), 7.65 (dd, J = 7.9, 1.2 Hz, 1H), 7.40 (dd, J = 8.1, 1.0 Hz, 1H), 7.19 (m, J = 8.1, 7.1, 1.2 Hz, 1H), 7.12 (m, J = 7.9, 7.1, 1.0 Hz, 1H), 2.61 (s, 3H), 2.02 (s, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 198.3, 170.6, 135.9, 127.7, 124.0, 122.0, 120.8, 119.8, 111.2, 111.1, 29.5, 19.7.
[M + H]+
[M + H]+ Calcd for C12H12NO2 202.0863
[M + Na]+
[M + Na]+ Calcd for C12H11NNaO2 224.0682
[M − H]−
[M − H]− Calcd for C12H10NO2 200.0717
Elemental analysis
Anal. Calcd for C12H11NO2: C, 71.63; H, 5.51; N, 6.96.

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

Names and synonyms

10 names
  • Ethanone, 1,1′-(1H-indole-1,3-diyl)bis-
  • Indole, 1,3-diacetyl-
  • 1H-Indole, 1,3-diacetyl-
  • 1,3-Diacetylindole
  • NSC 24940
  • NSC 47179
  • 1-(3-Acetyl-1H-indol-1-yl)ethan-1-one
  • 1-(1-Acetylindol-3-yl)ethanone
  • 1,3-Diacetyl-1H-indole
  • 1,1′-(1H-Indole-1,3-diyl)diethanone

Work with 1,1′-(1H-Indole-1,3-diyl)bis[ethanone]

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

1-(3-Hydroxy-1H-indol-1-yl)ethanone33025-60-461 % similar 1-Acetylindole-3-carboxaldehyde22948-94-359 % similar 1-(1H-Indol-1-yl)ethanone576-15-846 % similar 1,2-Diacetylbenzene704-00-745 % similar 1-Acetylnaphthalene941-98-045 % similar 9-Acetylphenanthrene2039-77-243 % similar 4-Acetyl-1-naphthalenecarboxylic acid131986-05-541 % similar 3-Acetylbenzothiophene26168-40-141 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-(2,4-Xylyl)maleimide1080-52-0 4-(Benzyloxy)pyridine N-oxide2683-66-1 4-Benzyloxy-2(1H)-pyridone53937-02-3 Methyl 6-quinolineacetate5622-36-6 Carbaryl63-25-2 N-(7-Hydroxy-1-naphthalenyl)acetamide6470-18-4 6-(Benzyloxy)pyridin-3-ol725256-57-5

Elsewhere

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