CAS RN: 159718-56-6
4-Ethynyl-1H-indole-3-carbaldehyde
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.20250102 | 25mg / 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINE905571
159718-56-6 / 4-ethynyl-1H-indole-3-carbaldehyde
Basic Information
CAS
159718-56-6
Multi CAS
No
Molecular Formula
C11H7NO
Molecular Weight
169.180000
Exact Mass
169.052764
SMILES
C#CC1=C2C(=CC=C1)NC=C2C=O
InChI
InChI=1S/C11H7NO/c1-2-8-4-3-5-10-11(8)9(7-13)6-12-10/h1,3-7,12H
InChIKey
RUJQSVKLXYNUSG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.62
TPSA
32.86
LogP / Solubility
WLOGP
1.96
MLOGP
1.72
XLogP3
1.8
Consensus LogP
1.83
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
Class (SILICOS-IT)
Moderately 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)
-2.36
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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