CAS RN: 187325-53-7
2H-Indol-2-one, 1,3-dihydro-3-(2-pyridinylmethylene)-, (3Z)-
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.20260304 | 5mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS187325-53-7
- Purity/Analytical Methods: >99.0%
187325-53-7 / (3Z)-3-(pyridin-2-ylmethylidene)-1H-indol-2-one
Basic Information
CAS
187325-53-7
Multi CAS
No
Molecular Formula
C14H10N2O
Molecular Weight
222.240000
Exact Mass
222.079313
SMILES
C1=CC=C2C(=C1)/C(=C/C3=CC=CC=N3)/C(=O)N2
InChI
InChI=1S/C14H10N2O/c17-14-12(9-10-5-3-4-8-15-10)11-6-1-2-7-13(11)16-14/h1-9H,(H,16,17)/b12-9-
InChIKey
YKQONSWBHGBDSB-XFXZXTDPSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
67.18
TPSA
41.99
LogP / Solubility
WLOGP
2.57
MLOGP
2.27
XLogP3
1.9
Consensus LogP
2.25
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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