CAS RN: 21422-40-2
methyl 2-(1H-indol-2-yl)acetate
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.20250213 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS21422-40-2
- Purity/Analytical Methods: >99.0%
21422-40-2 / methyl 2-(1H-indol-2-yl)acetate
Basic Information
CAS
21422-40-2
Multi CAS
No
Molecular Formula
C11H11NO2
Molecular Weight
189.210000
Exact Mass
189.078979
SMILES
COC(=O)CC1=CC2=CC=CC=C2N1
InChI
InChI=1S/C11H11NO2/c1-14-11(13)7-9-6-8-4-2-3-5-10(8)12-9/h2-6,12H,7H2,1H3
InChIKey
ZXAOWDBYBUEVKE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.02
TPSA
42.09
LogP / Solubility
WLOGP
1.88
MLOGP
1.66
XLogP3
2
Consensus LogP
1.85
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
Class (SILICOS-IT)
Moderately 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)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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