CAS RN: 1221448-62-9
5-bromo-1,3-dimethyl-1H-indole-7-carbonitrile
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251016 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1221448-62-9
- Purity/Analytical Methods: >99.0%
1221448-62-9 / 5-bromo-1,3-dimethylindole-7-carbonitrile
Basic Information
CAS
1221448-62-9
Multi CAS
No
Molecular Formula
C11H9BrN2
Molecular Weight
249.110000
Exact Mass
247.994910
SMILES
CC1=CN(C2=C(C=C(C=C12)Br)C#N)C
InChI
InChI=1S/C11H9BrN2/c1-7-6-14(2)11-8(5-13)3-9(12)4-10(7)11/h3-4,6H,1-2H3
InChIKey
GOYIODDQHINSAD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.18
H-bond acceptors
2
Molar refractivity
60.07
TPSA
28.72
LogP / Solubility
WLOGP
3.12
MLOGP
2.75
XLogP3
2.8
Consensus LogP
2.89
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02
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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