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N-[[1-(5-Fluoropentyl)-1H-Indol-3-Yl]Carbonyl]Valine Methyl Ester
CAS: 1616253-26-9 | C20H27FN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1616253-26-9
Molecular Formula:
C20H27FN2O3
Molecular Mass:
362.45 g/mol
Names and Synonyms:
N-[[1-(5-Fluoropentyl)-1H-Indol-3-Yl]Carbonyl]Valine Methyl Ester
Valine, N-[[1-(5-fluoropentyl)-1H-indol-3-yl]carbonyl]-, methyl ester
N-[[1-(5-Fluoropentyl)-1H-indol-3-yl]carbonyl]valine methyl ester
Identifiers:
SMILES:
COC(=O)C(N=C(O)c1cn(CCCCCF)c2ccccc12)C(C)C
InChI:
InChI=1S/C20H27FN2O3/c1-14(2)18(20(25)26-3)22-19(24)16-13-23(12-8-4-7-11-21)17-10-6-5-9-15(16)17/h5-6,9-10,13-14,18H,4,7-8,11-12H2,1-3H3,(H,22,24)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 362.45 g/mol | CAS Common Chemistry |
| 362.445 g/mol | RDKit | |
| 362.20057094400005 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(NC(=O)C1=CN(C=2C=CC=CC12)CCCCCF)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H27FN2O3/c1-14(2)18(20(25)26-3)22-19(24)16-13-23(12-8-4-7-11-21)17-10-6-5-9-15(16)17/h5-6,9-10,13-14,18H,4,7-8,11-12H2,1-3H3,(H,22,24) | CAS Common Chemistry |
| InChI Key | InChIKey=JFXASAFVUQVGEW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[[1-(5-Fluoropentyl)-1H-indol-3-yl]carbonyl]valine methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.82 Ų | RDKit |
| LogP | 4.283300000000004 | RDKit |
| Molar Refractivity | 101.57180000000005 | RDKit |
