CAS RN: 1192037-87-8
5-Bromo-1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-indole
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- Product code: starshine_CAS1192037-87-8
- Purity/Analytical Methods: >99.0%
1192037-87-8 / 5-bromo-1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
5-BROMO-1-METHYL-2-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-INDOLE | DTXSID80681952 | RefChem:301444
Basic Information
CAS
1192037-87-8
Multi CAS
Yes
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(=C3)Br
InChI
InChI=1S/C15H19BBrNO2/c1-14(2)15(3,4)20-16(19-14)13-9-10-8-11(17)6-7-12(10)18(13)5/h6-9H,1-5H3
InChIKey
GBAYEAQTJRVESZ-UHFFFAOYSA-N
Synonyms
5-BROMO-1-METHYL-2-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-INDOLE
DTXSID80681952
RefChem:301444
DTXCID20632701
5-Bromo-1-methylindole-2-boronic acid, pinacol ester
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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