![CAS 2226664-93-1 2H-Indol-2-one, 5,6-dichloro-3-[1,3-dihydro-3-(methoxyimino)-2H-indol-2-ylidene]-1,3-dihydro- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2226664-93-1.gif)
CAS RN: 2226664-93-1
2H-Indol-2-one, 5,6-dichloro-3-[1,3-dihydro-3-(methoxyimino)-2H-indol-2-ylidene]-1,3-dihydro-
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260613 | 5mg / 10mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2226664-93-1
- Purity/Analytical Methods: >99.0%
2226664-93-1 / 5,6-dichloro-3-[(3Z)-3-methoxyiminoindol-2-yl]-1H-indol-2-ol
Basic Information
CAS
2226664-93-1
Multi CAS
No
Molecular Formula
C17H11Cl2N3O2
Molecular Weight
360.200000
Exact Mass
359.022832
SMILES
CO/N=C\1/C2=CC=CC=C2N=C1C3=C(NC4=CC(=C(C=C43)Cl)Cl)O
InChI
InChI=1S/C17H11Cl2N3O2/c1-24-22-15-8-4-2-3-5-12(8)20-16(15)14-9-6-10(18)11(19)7-13(9)21-17(14)23/h2-7,21,23H,1H3/b22-15+
InChIKey
TVZDUDDLASVAOM-PXLXIMEGSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
96.17
TPSA
69.97
LogP / Solubility
WLOGP
4.67
MLOGP
4.12
XLogP3
4.6
Consensus LogP
4.46
Log S (ESOL)
-5.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.11
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)
-1.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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