Back to Search
Molecule
L-Valine, N-[[1-(5-Fluoropentyl)-1H-Indol-3-Yl]Carbonyl]-3-Methyl-, Methyl Ester
CAS: 1971007-88-1 · C21H29FN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1971007-88-1
- Molecular Formula
- C21H29FN2O3
- Molecular Mass
- 376.47 g/mol
Identifiers
CAS Registry Number
1971007-88-1
SMILES
COC(=O)[C@@H](N=C(O)c1cn(CCCCCF)c2ccccc12)C(C)(C)C
InChI Key
CHSUEEBESACQDV-GOSISDBHSA-N
InChI
InChI=1S/C21H29FN2O3/c1-21(2,3)18(20(26)27-4)23-19(25)16-14-24(13-9-5-8-12-22)17-11-7-6-10-15(16)17/h6-7,10-11,14,18H,5,8-9,12-13H2,1-4H3,(H,23,25)/t18-/m1/s1
Names and Synonyms
- L-Valine, N-[[1-(5-Fluoropentyl)-1H-Indol-3-Yl]Carbonyl]-3-Methyl-, Methyl Ester Systematic Name
- L-Valine, N-[[1-(5-fluoropentyl)-1H-indol-3-yl]carbonyl]-3-methyl-, methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 376.47 g/mol | CAS Common Chemistry |
| 376.47200000000004 g/mol | RDKit | |
| 376.472 g/mol | RDKit | |
| 377.48 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C(NC(=O)C1=CN(C=2C=CC=CC12)CCCCCF)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H29FN2O3/c1-21(2,3)18(20(26)27-4)23-19(25)16-14-24(13-9-5-8-12-22)17-11-7-6-10-15(16)17/h6-7,10-11,14,18H,5,8-9,12-13H2,1-4H3,(H,23,25)/t18-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CHSUEEBESACQDV-GOSISDBHSA-N | CAS Common Chemistry |
| Name | L-Valine, N-[[1-(5-fluoropentyl)-1H-indol-3-yl]carbonyl]-3-methyl-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.82 Ų | RDKit |
| LogP | 4.673400000000004 | RDKit |
| 4.6734 | RDKit | |
| 4.8 | chempirical lib | |
| Molar Refractivity | 106.18880000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5238 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 376.21622100800005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 376.47 g/mol. Edit any field — others recompute live.
