CAS RN: 1286793-02-9
3,3-Difluoro-2-oxo-2,3-dihydro-1H-indole-5-carboxylic acid ethyl ester
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- Product code: starshine_CAS1286793-02-9
- Purity/Analytical Methods: >99.0%
1286793-02-9 / ethyl 3,3-difluoro-2-oxo-1H-indole-5-carboxylate
Basic Information
CAS
1286793-02-9
Multi CAS
No
Molecular Formula
C11H9F2NO3
Molecular Weight
241.190000
Exact Mass
241.055049
SMILES
CCOC(=O)C1=CC2=C(C=C1)NC(=O)C2(F)F
InChI
InChI=1S/C11H9F2NO3/c1-2-17-9(15)6-3-4-8-7(5-6)11(12,13)10(16)14-8/h3-5H,2H2,1H3,(H,14,16)
InChIKey
DCZCXSAYHHSJLO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.92
TPSA
55.4
LogP / Solubility
WLOGP
1.91
MLOGP
1.68
XLogP3
1.7
Consensus LogP
1.76
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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