CAS RN: 2247798-73-6
1H-Indole, 4-bromo-1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS2247798-73-6
- Purity/Analytical Methods: >99.0%
2247798-73-6 / 4-bromo-1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
Basic Information
CAS
2247798-73-6
Multi CAS
No
Molecular Formula
C15H19BBrNO2
Molecular Weight
336.030000
Exact Mass
335.069220
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(N2C)C=CC=C3Br
InChI
InChI=1S/C15H19BBrNO2/c1-14(2)15(3,4)20-16(19-14)13-9-10-11(17)7-6-8-12(10)18(13)5/h6-9H,1-5H3
InChIKey
SZYWMGQUPHNMFQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.47
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
86.34
TPSA
23.39
LogP / Solubility
WLOGP
3.24
MLOGP
2.87
XLogP3
3.24
Consensus LogP
3.12
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.65
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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