CAS RN: 1883598-68-2
tert-butyl 5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251106 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1883598-68-2
- Purity/Analytical Methods: >99.0%
1883598-68-2 / tert-butyl 5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
Basic Information
CAS
1883598-68-2
Multi CAS
No
Molecular Formula
C20H28BNO4
Molecular Weight
357.300000
Exact Mass
357.211139
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(C3=C2C=C(C=C3)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C20H28BNO4/c1-13-9-10-16-14(11-13)15(12-22(16)17(23)24-18(2,3)4)21-25-19(5,6)20(7,8)26-21/h9-12H,1-8H3
InChIKey
VNYDSZKOZVVGTF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
9
Fraction Csp3
0.55
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
104.02
TPSA
49.69
LogP / Solubility
WLOGP
4.03
MLOGP
3.57
XLogP3
4.03
Consensus LogP
3.88
Log S (ESOL)
-4.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.45
Class (SILICOS-IT)
Slightly soluble
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
Yes
Log Kp (skin permeation)
-2.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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