CAS RN: 6628-34-8
(2-METHYL-1H-INDOL-3-YL)-OXO-ACETIC ACID ETHYL ESTER
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.20250808 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS6628-34-8
- Purity/Analytical Methods: >99.0%
6628-34-8 / ethyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate
Basic Information
CAS
6628-34-8
Multi CAS
Yes
Molecular Formula
C13H13NO3
Molecular Weight
231.250000
Exact Mass
231.089543
InChI
InChI=1S/C13H13NO3/c1-3-17-13(16)12(15)11-8(2)14-10-7-5-4-6-9(10)11/h4-7,14H,3H2,1-2H3
InChIKey
RDKVWTARRVILKC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64
TPSA
59.16
LogP / Solubility
WLOGP
2.22
MLOGP
1.96
XLogP3
2.5
Consensus LogP
2.23
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55
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
1.5
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