CAS RN: 864445-39-6
1-pentyl-3-(2-methylphenylacetyl)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.20251119 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS864445-39-6
- Purity/Analytical Methods: >99.0%
864445-39-6 / 2-(2-methylphenyl)-1-(1-pentylindol-3-yl)ethanone
Basic Information
CAS
864445-39-6
Multi CAS
No
Molecular Formula
C22H25NO
Molecular Weight
319.400000
Exact Mass
319.193614
InChI
InChI=1S/C22H25NO/c1-3-4-9-14-23-16-20(19-12-7-8-13-21(19)23)22(24)15-18-11-6-5-10-17(18)2/h5-8,10-13,16H,3-4,9,14-15H2,1-2H3
InChIKey
YBIPNGRKUAVSBG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.32
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
100.68
TPSA
22
LogP / Solubility
WLOGP
5.57
MLOGP
4.91
XLogP3
5.4
Consensus LogP
5.29
Log S (ESOL)
-5.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.2
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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