CAS RN: 153501-38-3
1H-Indole-2-carboxylic acid, 3-hydroxy-4-methyl-, ethyl 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.20250526 | 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS153501-38-3
- Purity/Analytical Methods: >99.0%
153501-38-3 / ethyl 3-hydroxy-4-methyl-1H-indole-2-carboxylate
Basic Information
CAS
153501-38-3
Multi CAS
No
Molecular Formula
C12H13NO3
Molecular Weight
219.240000
Exact Mass
219.089543
SMILES
CCOC(=O)C1=C(C2=C(C=CC=C2N1)C)O
InChI
InChI=1S/C12H13NO3/c1-3-16-12(15)10-11(14)9-7(2)5-4-6-8(9)13-10/h4-6,13-14H,3H2,1-2H3
InChIKey
WXNNDCUHYBVEKV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
60.66
TPSA
62.32
LogP / Solubility
WLOGP
2.36
MLOGP
2.08
XLogP3
3.2
Consensus LogP
2.55
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
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)
-2.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
