Back to Search
Varespladib
CAS: 172732-68-2 | C21H20N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
172732-68-2
Molecular Formula:
C21H20N2O5
Molecular Mass:
380.40 g/mol
Names and Synonyms:
Varespladib
Acetic acid, 2-[[3-(2-amino-2-oxoacetyl)-2-ethyl-1-(phenylmethyl)-1H-indol-4-yl]oxy]-
Acetic acid, [[3-(aminooxoacetyl)-2-ethyl-1-(phenylmethyl)-1H-indol-4-yl]oxy]-
2-[[3-(2-Amino-2-oxoacetyl)-2-ethyl-1-(phenylmethyl)-1H-indol-4-yl]oxy]acetic acid
LY 315920
Varespladib
[[3-(2-Amino-1,2-dioxoethyl)-2-ethyl-1-(phenylmethyl)-1H-indol-4-yl]oxy]acetic acid
Identifiers:
SMILES:
CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
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)
Key Properties
Melting Point
230-234 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 380.40 g/mol | CAS Common Chemistry |
| 380.4000000000001 g/mol | RDKit | |
| 380.13722174000003 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 |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 111.62 Ų | RDKit |
| LogP | 2.3834 | RDKit |
| Molar Refractivity | 103.51570000000001 | RDKit |
