![CAS 172733-42-5 NATRIUM[(1-BENZYL-2-ETHYL-3-OXAMOYLINDOOL-4-YL)OXY]ACETAAT molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/172733-42-5.gif)
CAS RN: 172733-42-5
NATRIUM[(1-BENZYL-2-ETHYL-3-OXAMOYLINDOOL-4-YL)OXY]ACETAAT
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250219 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS172733-42-5
- Purity/Analytical Methods: >99.0%
172733-42-5 / sodium 2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetate
Basic Information
CAS
172733-42-5
Multi CAS
No
Molecular Formula
C21H19N2NaO5
Molecular Weight
402.400000
Exact Mass
402.119166
SMILES
CCC1=C(C2=C(N1CC3=CC=CC=C3)C=CC=C2OCC(=O)[O-])C(=O)C(=O)N.[Na+]
InChI
InChI=1S/C21H20N2O5.Na/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);/q;+1/p-1
InChIKey
XZZUHXILQXLTGV-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
15
Fraction Csp3
0.19
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
1
Molar refractivity
100.89
TPSA
114.45
LogP / Solubility
WLOGP
-1.95
MLOGP
-1.69
XLogP3
-1.95
Consensus LogP
-1.86
Log S (ESOL)
-0.96
Class (ESOL)
Very soluble
Log S (Ali)
-1.45
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.62
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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