CAS RN: 2107765-51-3
1H-Indole-3-carboxylic acid, 7-hydroxy-1,2-dimethyl-, 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.20260214 | 100mg / 250mg / 500mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2107765-51-3
- Purity/Analytical Methods: >99.0%
2107765-51-3 / ethyl 7-hydroxy-1,2-dimethylindole-3-carboxylate
Basic Information
CAS
2107765-51-3
Multi CAS
No
Molecular Formula
C13H15NO3
Molecular Weight
233.260000
Exact Mass
233.105193
SMILES
CCOC(=O)C1=C(N(C2=C1C=CC=C2O)C)C
InChI
InChI=1S/C13H15NO3/c1-4-17-13(16)11-8(2)14(3)12-9(11)6-5-7-10(12)15/h5-7,15H,4H2,1-3H3
InChIKey
VPLMRTCICSBKPE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
65.28
TPSA
51.46
LogP / Solubility
WLOGP
2.37
MLOGP
2.09
XLogP3
2.3
Consensus LogP
2.25
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
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)
-2.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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