CAS RN: 129655-38-5
5-(ethoxycarbonyl)-1H-indole-2-carboxylic acid
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.20250924 | 50mg / 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS129655-38-5
- Purity/Analytical Methods: >99.0%
129655-38-5 / 5-ethoxycarbonyl-1H-indole-2-carboxylic acid
Basic Information
CAS
129655-38-5
Multi CAS
No
Molecular Formula
C12H11NO4
Molecular Weight
233.220000
Exact Mass
233.068808
SMILES
CCOC(=O)C1=CC2=C(C=C1)NC(=C2)C(=O)O
InChI
InChI=1S/C12H11NO4/c1-2-17-12(16)7-3-4-9-8(5-7)6-10(13-9)11(14)15/h3-6,13H,2H2,1H3,(H,14,15)
InChIKey
KXIJQVTXEFFFIE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
61.21
TPSA
79.39
LogP / Solubility
WLOGP
2.04
MLOGP
1.8
XLogP3
2.5
Consensus LogP
2.11
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69
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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