(2E)-3-[3-(4-Fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-2-propenal

C₂₀H₁₈FNOCAS 93957-50-7307.37 g/mol

Open in Covalent MOL file

Aldehyde Alkene Aryl halide

Properties

Molecular formula: C₂₀H₁₈FNO
Molar mass: 307.37 g/mol
Exact mass: 307.1372 Da
logP: 5.24Crippen estimate
Polar surface area: 22.0 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 4
Double bonds: EE/Z, in SMILES order

Hazards

Warning

H317 May cause an allergic skin reactionSensitization, Skin
H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 605-032-00-4), via PubChem.

Precautionary statements

P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, P501

Identifiers

CAS number

93957-50-7

SMILES

CC(C)n1c(/C=C/C=O)c(-c2ccc(F)cc2)c2ccccc21

InChIKey

DVWHSTKQJBIYCK-VMPITWQZSA-N

InChI

InChI=1S/C20H18FNO/c1-14(2)22-18-7-4-3-6-17(18)20(19(22)8-5-13-23)15-9-11-16(21)12-10-15/h3-14H,1-2H3/b8-5+

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Names and synonyms

3 names

2-Propenal, 3-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-, (2E)-
2-Propenal, 3-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-, (E)-
(E)-3-(3-(4-Fluorophenyl)-1-isopropyl-1H-indol-2-yl)acrylaldehyde

Work with (2E)-3-[3-(4-Fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-2-propenal

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

Fluvastatin93957-54-154 % similar Rel-Methyl (3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-6-heptenoate93957-53-051 % similar Fluvastatin sodium93957-55-251 % similar 3-(4-Fluorophenyl)-1-(1-methylethyl)-1H-indole93957-49-447 % similar (2E)-3-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-2-propenal148901-68-245 % similar 3-(4-Fluorophenyl)-2-propenal24654-55-539 % similar 2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinecarboxaldehyde121660-37-534 % similar 3-(9-Anthracenyl)-2-propenal38982-12-632 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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