![CAS 2089301-60-8 Spiro[3H-indole-3,4′-piperidine]-1′-carboxylic acid, 1,2-dihydro-5-nitro-2-oxo-,… molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2089301-60-8.png)
CAS RN: 2089301-60-8
Spiro[3H-indole-3,4′-piperidine]-1′-carboxylic acid, 1,2-dihydro-5-nitro-2-oxo-,…
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.20250418 | 50mg / 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2089301-60-8
- Purity/Analytical Methods: >99.0%
2089301-60-8 / tert-butyl 5-nitro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate
Basic Information
CAS
2089301-60-8
Multi CAS
No
Molecular Formula
C17H21N3O5
Molecular Weight
347.400000
Exact Mass
347.148121
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)C3=C(C=CC(=C3)[N+](=O)[O-])NC2=O
InChI
InChI=1S/C17H21N3O5/c1-16(2,3)25-15(22)19-8-6-17(7-9-19)12-10-11(20(23)24)4-5-13(12)18-14(17)21/h4-5,10H,6-9H2,1-3H3,(H,18,21)
InChIKey
PEFQNQAJNHUFQQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
90.45
TPSA
101.78
LogP / Solubility
WLOGP
2.82
MLOGP
2.5
XLogP3
1.8
Consensus LogP
2.37
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.37
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.84
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
3.5
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