CAS RN: 468721-38-2
3-(2-CARBOXY-ETHYL)-INDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
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.20250707 | 50mg / 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS468721-38-2
- Purity/Analytical Methods: >99.0%
468721-38-2 / 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
Basic Information
CAS
468721-38-2
Multi CAS
No
Molecular Formula
C16H19NO4
Molecular Weight
289.330000
Exact Mass
289.131408
InChI
InChI=1S/C16H19NO4/c1-16(2,3)21-15(20)17-10-11(8-9-14(18)19)12-6-4-5-7-13(12)17/h4-7,10H,8-9H2,1-3H3,(H,18,19)
InChIKey
IUINFUFJPVTRQX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
79.53
TPSA
68.53
LogP / Solubility
WLOGP
3.44
MLOGP
3.04
XLogP3
3
Consensus LogP
3.16
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.76
Class (SILICOS-IT)
Slightly 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)
-2.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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