CAS RN: 2089334-07-4
1H-Indole-6-carboxylic acid, 7-fluoro-2,3-dihydro-2,3-dioxo-, ethyl ester
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS2089334-07-4
- Purity/Analytical Methods: >99.0%
2089334-07-4 / ethyl 7-fluoro-2,3-dioxo-1H-indole-6-carboxylate
Basic Information
CAS
2089334-07-4
Multi CAS
No
Molecular Formula
C11H8FNO4
Molecular Weight
237.180000
Exact Mass
237.043736
SMILES
CCOC(=O)C1=C(C2=C(C=C1)C(=O)C(=O)N2)F
InChI
InChI=1S/C11H8FNO4/c1-2-17-11(16)5-3-4-6-8(7(5)12)13-10(15)9(6)14/h3-4H,2H2,1H3,(H,13,14,15)
InChIKey
DJRXNYFEALSLCS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
55.32
TPSA
72.47
LogP / Solubility
WLOGP
1.14
MLOGP
1.01
XLogP3
1
Consensus LogP
1.05
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
Class (SILICOS-IT)
Moderately 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)
-3.36
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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