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Molecule
3-(4-Fluorophenyl)-1-(1-Methylethyl)-1H-Indole
CAS: 93957-49-4 · C17H16FN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 93957-49-4
- Molecular Formula
- C17H16FN
- Molecular Mass
- 253.32 g/mol
Identifiers
CAS Registry Number
93957-49-4
SMILES
CC(C)n1cc(-c2ccc(F)cc2)c2ccccc21
InChI Key
ZDZJOIIBECYKAJ-UHFFFAOYSA-N
InChI
InChI=1S/C17H16FN/c1-12(2)19-11-16(13-7-9-14(18)10-8-13)15-5-3-4-6-17(15)19/h3-12H,1-2H3
Names and Synonyms
- 3-(4-Fluorophenyl)-1-(1-Methylethyl)-1H-Indole Synonym
- 1H-Indole, 3-(4-fluorophenyl)-1-(1-methylethyl)- Synonym
- 3-(4-Fluorophenyl)-1-(1-methylethyl)-1H-indole Synonym
- 1-Isopropyl-3-(4-fluorophenyl)indole Synonym
- 3-(4-Fluorophenyl)-1-isopropyl-1H-indole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.32 g/mol | CAS Common Chemistry |
| 254.328 g/mol | chempirical lib | |
| Canonical SMILES | FC=1C=CC(=CC1)C2=CN(C=3C=CC=CC23)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H16FN/c1-12(2)19-11-16(13-7-9-14(18)10-8-13)15-5-3-4-6-17(15)19/h3-12H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZDZJOIIBECYKAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94-95 °C | CAS Common Chemistry |
| Name | 3-(4-Fluorophenyl)-1-(1-methylethyl)-1H-indole | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| 0 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 4.93 Ų | RDKit |
| LogP | 5.028300000000004 | RDKit |
| 5.0283 | RDKit | |
| Molar Refractivity | 77.71700000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1765 | RDKit |
| Exact Mass | 253.126677732 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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20
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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.
External Resources
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MW = 253.32 g/mol. Edit any field — others recompute live.
