CAS RN: 2306261-24-3
1H-Indole-3-propanoic acid, 7-bromo-6-chloro-2-(methoxycarbonyl)-1-methyl-, methyl 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.20260412 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2306261-24-3
- Purity/Analytical Methods: >99.0%
2306261-24-3 / methyl 7-bromo-6-chloro-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate
Basic Information
CAS
2306261-24-3
Multi CAS
No
Molecular Formula
C15H15BrClNO4
Molecular Weight
388.640000
Exact Mass
386.987300
SMILES
CN1C2=C(C=CC(=C2Br)Cl)C(=C1C(=O)OC)CCC(=O)OC
InChI
InChI=1S/C15H15BrClNO4/c1-18-13-8(4-6-10(17)12(13)16)9(5-7-11(19)21-2)14(18)15(20)22-3/h4,6H,5,7H2,1-3H3
InChIKey
AYUKYHMBBNBEOC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
87.31
TPSA
57.53
LogP / Solubility
WLOGP
3.49
MLOGP
3.09
XLogP3
3.6
Consensus LogP
3.39
Log S (ESOL)
-4.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.56
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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