CAS RN: 1350543-67-7
(Z)-3-(6-fluoro-1H-indol-3-yl)acrylonitrile
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.20251021 | 25g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1350543-67-7
- Purity/Analytical Methods: >99.0%
1350543-67-7 / (Z)-3-(6-fluoro-1H-indol-3-yl)prop-2-enenitrile
Basic Information
CAS
1350543-67-7
Multi CAS
No
Molecular Formula
C11H7FN2
Molecular Weight
186.180000
Exact Mass
186.059326
SMILES
C1=CC2=C(C=C1F)NC=C2/C=C\C#N
InChI
InChI=1S/C11H7FN2/c12-9-3-4-10-8(2-1-5-13)7-14-11(10)6-9/h1-4,6-7,14H/b2-1+
InChIKey
PXZIHGFKKGMRNQ-OWOJBTEDSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
52.9
TPSA
39.58
LogP / Solubility
WLOGP
2.84
MLOGP
2.5
XLogP3
2.7
Consensus LogP
2.68
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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