CAS RN: 681464-74-4
ethyl 2,3 – dioxoindoline – 7 – carboxylate
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.20251213 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINE926484
681464-74-4 / ethyl 2,3-dioxo-1H-indole-7-carboxylate
Basic Information
CAS
681464-74-4
Multi CAS
No
Molecular Formula
C11H9NO4
Molecular Weight
219.190000
Exact Mass
219.053158
InChI
InChI=1S/C11H9NO4/c1-2-16-11(15)7-5-3-4-6-8(7)12-10(14)9(6)13/h3-5H,2H2,1H3,(H,12,13,14)
InChIKey
NURYXCQOCQXORC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
55.36
TPSA
72.47
LogP / Solubility
WLOGP
1
MLOGP
0.88
XLogP3
0.9
Consensus LogP
0.93
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.15
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.35
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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