![CAS 54268-70-1 2-[5-(1,3-Dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1,3-pentadien-1-yl]-1,3,3-trimethyl-3H-indolium chloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/54268-70-1.gif)
CAS RN: 54268-70-1
2-[5-(1,3-Dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1,3-pentadien-1-yl]-1,3,3-trimethyl-3H-indolium chloride
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.20250701 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS54268-70-1
- Purity/Analytical Methods: >99.0%
54268-70-1 / (2Z)-1,3,3-trimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole chloride
Basic Information
CAS
54268-70-1
Multi CAS
Yes
Molecular Formula
C27H31CLN2
Molecular Weight
419.000000
Exact Mass
418.217577
InChI
InChI=1S/C27H31N2.ClH/c1-26(2)20-14-10-12-16-22(20)28(5)24(26)18-8-7-9-19-25-27(3,4)21-15-11-13-17-23(21)29(25)6;/h7-19H,1-6H3;1H/q+1;/p-1
InChIKey
KVISPVDSKYDJKS-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
124.55
TPSA
6.25
LogP / Solubility
WLOGP
3.12
MLOGP
2.77
XLogP3
3.12
Consensus LogP
3
Log S (ESOL)
-4.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.33
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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