![CAS 1779125-91-5 tert-Butyl 7-bromo-2-oxospiro[indoline-3,4′-piperidine]-1′-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1779125-91-5.gif)
CAS RN: 1779125-91-5
tert-Butyl 7-bromo-2-oxospiro[indoline-3,4′-piperidine]-1′-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251203 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1779125-91-5
- Purity/Analytical Methods: >99.0%
1779125-91-5 / tert-butyl 7-bromo-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate
Basic Information
CAS
1779125-91-5
Multi CAS
No
Molecular Formula
C17H21BrN2O3
Molecular Weight
381.300000
Exact Mass
380.073560
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)C3=C(C(=CC=C3)Br)NC2=O
InChI
InChI=1S/C17H21BrN2O3/c1-16(2,3)23-15(22)20-9-7-17(8-10-20)11-5-4-6-12(18)13(11)19-14(17)21/h4-6H,7-10H2,1-3H3,(H,19,21)
InChIKey
IBUDXWYSLRHSLK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
91.49
TPSA
58.64
LogP / Solubility
WLOGP
3.67
MLOGP
3.25
XLogP3
2.7
Consensus LogP
3.21
Log S (ESOL)
-4.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.18
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)
-2.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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