![CAS 108050-82-4 1H-Indol-5-ol,3-[4-(3,6-dihydro-4-phenyl-1(2H)-pyridinyl)butyl]-, hydrochloride (1:1) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/108050-82-4.gif)
CAS RN: 108050-82-4
1H-Indol-5-ol,3-[4-(3,6-dihydro-4-phenyl-1(2H)-pyridinyl)butyl]-, hydrochloride (1:1)
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.20250320 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS108050-82-4
- Purity/Analytical Methods: >99.0%
108050-82-4 / 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-ol;hydrochloride
roxindole hydrochloride | EMD-38362 | NS63HO5457
Basic Information
CAS
108050-82-4
Multi CAS
Yes
Molecular Formula
C23H27ClN2O
Molecular Weight
382.900000
Exact Mass
382.181191
SMILES
C1CN(CC=C1C2=CC=CC=C2)CCCCC3=CNC4=C3C=C(C=C4)O.Cl
InChI
InChI=1S/C23H26N2O.ClH/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18;/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2;1H
InChIKey
ZCEPVNSWLLJECX-UHFFFAOYSA-N
Synonyms
roxindole hydrochloride
EMD-38362
NS63HO5457
DTXSID1042605
1H-Indol-5-ol, 3-(4-(3,6-dihydro-4-phenyl-1(2H)-pyridinyl)butyl)-, hydrochloride (1:1)
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.3
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
115.63
TPSA
39.26
LogP / Solubility
WLOGP
5.41
MLOGP
4.78
XLogP3
5.41
Consensus LogP
5.2
Log S (ESOL)
-5.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.36
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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