CAS RN: 1260676-89-8
Methyl 2-oxo-7-(trifluoromethyl)indoline-4-carboxylate
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.20250303 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1260676-89-8
- Purity/Analytical Methods: >99.0%
1260676-89-8 / methyl 2-oxo-7-(trifluoromethyl)-1,3-dihydroindole-4-carboxylate
Basic Information
CAS
1260676-89-8
Multi CAS
No
Molecular Formula
C11H8F3NO3
Molecular Weight
259.180000
Exact Mass
259.045628
SMILES
COC(=O)C1=C2CC(=O)NC2=C(C=C1)C(F)(F)F
InChI
InChI=1S/C11H8F3NO3/c1-18-10(17)5-2-3-7(11(12,13)14)9-6(5)4-8(16)15-9/h2-3H,4H2,1H3,(H,15,16)
InChIKey
KOSKZAOZNPIPNG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.12
TPSA
55.4
LogP / Solubility
WLOGP
1.99
MLOGP
1.76
XLogP3
1.5
Consensus LogP
1.75
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.11
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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