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Molecule
(2E)-3-[3-(4-Fluorophenyl)-1-(1-Methylethyl)-1H-Indol-2-Yl]-2-Propenal
CAS: 93957-50-7 · C20H18FNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 93957-50-7
- Molecular Formula
- C20H18FNO
- Molecular Mass
- 307.37 g/mol
Identifiers
CAS Registry Number
93957-50-7
SMILES
CC(C)n1c(/C=C/C=O)c(-c2ccc(F)cc2)c2ccccc21
InChI Key
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+
Names and Synonyms
- (2E)-3-[3-(4-Fluorophenyl)-1-(1-Methylethyl)-1H-Indol-2-Yl]-2-Propenal Synonym
- 2-Propenal, 3-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-, (2E)- Synonym
- 2-Propenal, 3-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-, (E)- Synonym
- (2E)-3-[3-(4-Fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-2-propenal Synonym
- (E)-3-(3-(4-Fluorophenyl)-1-isopropyl-1H-indol-2-yl)acrylaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 307.37 g/mol | CAS Common Chemistry |
| 307.368 g/mol | RDKit | |
| 308.376 g/mol | chempirical lib | |
| Canonical SMILES | O=CC=CC1=C(C=2C=CC(F)=CC2)C=3C=CC=CC3N1C(C)C | CAS Common Chemistry |
| 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+ | CAS Common Chemistry |
| InChI Key | InChIKey=DVWHSTKQJBIYCK-VMPITWQZSA-N | CAS Common Chemistry |
| Name | (2E)-3-[3-(4-Fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-2-propenal | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 22.0 Ų | RDKit |
| LogP | 5.240400000000005 | RDKit |
| 5.2404 | RDKit | |
| Molar Refractivity | 92.81500000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.15 | RDKit |
| Exact Mass | 307.137242416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 307.37 g/mol. Edit any field — others recompute live.
