CAS RN: 16886-08-1
1-(allyl)-1H-indole
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250413 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS16886-08-1
- Purity/Analytical Methods: >99.0%
16886-08-1 / 1-prop-2-enylindole
Basic Information
CAS
16886-08-1
Multi CAS
No
Molecular Formula
C11H11N
Molecular Weight
157.210000
Exact Mass
157.089149
SMILES
C=CCN1C=CC2=CC=CC=C21
InChI
InChI=1S/C11H11N/c1-2-8-12-9-7-10-5-3-4-6-11(10)12/h2-7,9H,1,8H2
InChIKey
HVTZRDOAWZPREA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
52.14
TPSA
4.93
LogP / Solubility
WLOGP
2.83
MLOGP
2.48
XLogP3
3.5
Consensus LogP
2.94
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.27
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)
-1.67
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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