CAS RN: 136818-95-6
2-(piperazin-1-ylcarbonyl)-1H-indole
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.20250330 | 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS136818-95-6
- Purity/Analytical Methods: >99.0%
136818-95-6 / 1H-indol-2-yl(piperazin-1-yl)methanone
Basic Information
CAS
136818-95-6
Multi CAS
No
Molecular Formula
C13H15N3O
Molecular Weight
229.280000
Exact Mass
229.121512
SMILES
C1CN(CCN1)C(=O)C2=CC3=CC=CC=C3N2
InChI
InChI=1S/C13H15N3O/c17-13(16-7-5-14-6-8-16)12-9-10-3-1-2-4-11(10)15-12/h1-4,9,14-15H,5-8H2
InChIKey
FIVCRRVYLAXYFC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
67.07
TPSA
48.13
LogP / Solubility
WLOGP
1.21
MLOGP
1.07
XLogP3
1.6
Consensus LogP
1.29
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
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)
-3.26
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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