CAS RN: 1788044-06-3
1-tert-Butyl 6-methyl 5-bromoindoline-1,6-dicarboxylate
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.20250626 | 100mg / 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1788044-06-3
- Purity/Analytical Methods: >99.0%
1788044-06-3 / 1-O-tert-butyl 6-O-methyl 5-bromo-2,3-dihydroindole-1,6-dicarboxylate
Basic Information
CAS
1788044-06-3
Multi CAS
No
Molecular Formula
C15H18BrNO4
Molecular Weight
356.210000
Exact Mass
355.041920
SMILES
CC(C)(C)OC(=O)N1CCC2=CC(=C(C=C21)C(=O)OC)Br
InChI
InChI=1S/C15H18BrNO4/c1-15(2,3)21-14(19)17-6-5-9-7-11(16)10(8-12(9)17)13(18)20-4/h7-8H,5-6H2,1-4H3
InChIKey
ALMIPSFOUKYMFF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
82.77
TPSA
55.84
LogP / Solubility
WLOGP
3.53
MLOGP
3.13
XLogP3
3.2
Consensus LogP
3.29
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.03
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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