CAS RN: 51842-50-3
1H-indole-3-butanoic acid, alpha,gamma-dioxo-, ethyl ester
Product Availability
Available package options are listed below.
2 package records1 with current stock
- Product code: starshine_CAS51842-50-3
- Purity/Analytical Methods: >99.0%
51842-50-3 / ethyl 4-(1H-indol-3-yl)-2,4-dioxobutanoate
Basic Information
CAS
51842-50-3
Multi CAS
No
Molecular Formula
C14H13NO4
Molecular Weight
259.260000
Exact Mass
259.084458
InChI
InChI=1S/C14H13NO4/c1-2-19-14(18)13(17)7-12(16)10-8-15-11-6-4-3-5-9(10)11/h3-6,8,15H,2,7H2,1H3
InChIKey
KHBIPUCDJHOGEE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.21
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
68.89
TPSA
76.23
LogP / Solubility
WLOGP
1.87
MLOGP
1.66
XLogP3
2.3
Consensus LogP
1.94
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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