CAS RN: 1312690-33-7
5-(ETHOXYCARBONYL)-3-METHYL-1H-INDOLE-2-CARBOXYLIC ACID
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260517 | 100mg | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry | |
| Batchno.20251020 | 1g | In stock | Shanghai, Chengdu | Inquiry | |
| Batchno.20260414 | 250mg | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry | |
| Batchno.20260225 | 50mg | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry | |
| Batchno.20250502 | 50mg / 100mg / 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1312690-33-7
- Purity/Analytical Methods: >99.0%
1312690-33-7 / 5-ethoxycarbonyl-3-methyl-1H-indole-2-carboxylic acid
Basic Information
CAS
1312690-33-7
Multi CAS
No
Molecular Formula
C13H13NO4
Molecular Weight
247.250000
Exact Mass
247.084458
SMILES
CCOC(=O)C1=CC2=C(C=C1)NC(=C2C)C(=O)O
InChI
InChI=1S/C13H13NO4/c1-3-18-13(17)8-4-5-10-9(6-8)7(2)11(14-10)12(15)16/h4-6,14H,3H2,1-2H3,(H,15,16)
InChIKey
JQJXPLZQZQGFDQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
65.95
TPSA
79.39
LogP / Solubility
WLOGP
2.35
MLOGP
2.07
XLogP3
2.5
Consensus LogP
2.31
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
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)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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