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Molecule
Varespladib
CAS: 172732-68-2 · C21H20N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 172732-68-2
- Molecular Formula
- C21H20N2O5
- Molecular Mass
- 380.40 g/mol
Identifiers
CAS Registry Number
172732-68-2
SMILES
CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChI Key
BHLXTPHDSZUFHR-UHFFFAOYSA-N
InChI
InChI=1S/C21H20N2O5/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25)
Names and Synonyms
- Varespladib Synonym
- Acetic acid, 2-[[3-(2-amino-2-oxoacetyl)-2-ethyl-1-(phenylmethyl)-1H-indol-4-yl]oxy]- Synonym
- Acetic acid, [[3-(aminooxoacetyl)-2-ethyl-1-(phenylmethyl)-1H-indol-4-yl]oxy]- Synonym
- 2-[[3-(2-Amino-2-oxoacetyl)-2-ethyl-1-(phenylmethyl)-1H-indol-4-yl]oxy]acetic acid Synonym
- LY 315920 Synonym
- Varespladib Synonym
- [[3-(2-Amino-1,2-dioxoethyl)-2-ethyl-1-(phenylmethyl)-1H-indol-4-yl]oxy]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 380.40 g/mol | CAS Common Chemistry |
| 380.4000000000001 g/mol | RDKit | |
| 380.4 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C(=O)C=1C=2C(OCC(=O)O)=CC=CC2N(C1CC)CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H20N2O5/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25) | CAS Common Chemistry |
| InChI Key | InChIKey=BHLXTPHDSZUFHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 230-234 °C | CAS Common Chemistry |
| Name | Varespladib | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 111.62 Ų | RDKit |
| 109.7 Ų | chempirical lib | |
| LogP | 2.3834 | RDKit |
| Molar Refractivity | 103.51570000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1905 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 380.13722174000003 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.
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MW = 380.40 g/mol. Edit any field — others recompute live.
