CAS RN: 4414-81-7
3-(3-METHYL-1H-INDOL-1-YL)PROPANENITRILE
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.20250502 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS4414-81-7
- Purity/Analytical Methods: >99.0%
4414-81-7 / 3-(3-methylindol-1-yl)propanenitrile
Basic Information
CAS
4414-81-7
Multi CAS
No
Molecular Formula
C12H12N2
Molecular Weight
184.240000
Exact Mass
184.100048
InChI
InChI=1S/C12H12N2/c1-10-9-14(8-4-7-13)12-6-3-2-5-11(10)12/h2-3,5-6,9H,4,8H2,1H3
InChIKey
RGVHVYXPVVRNAJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
56.91
TPSA
28.72
LogP / Solubility
WLOGP
2.86
MLOGP
2.52
XLogP3
2
Consensus LogP
2.46
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
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)
-1.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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