CAS RN: 850374-98-0
METHYL 3-IODO-1H-INDOLE-6-CARBOXYLATE
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.20260112 | 100mg / 250mg / 1g / 5g / 10g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS850374-98-0
- Purity/Analytical Methods: >99.0%
850374-98-0 / methyl 3-iodo-1H-indole-6-carboxylate
Basic Information
CAS
850374-98-0
Multi CAS
No
Molecular Formula
C10H8InO2
Molecular Weight
301.080000
Exact Mass
300.959980
InChI
InChI=1S/C10H8INO2/c1-14-10(13)6-2-3-7-8(11)5-12-9(7)4-6/h2-5,12H,1H3
InChIKey
WUFYFIRKVXAESN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
62.36
TPSA
42.09
LogP / Solubility
WLOGP
2.56
MLOGP
2.26
XLogP3
2.6
Consensus LogP
2.47
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
Class (SILICOS-IT)
Poorly 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
No
Log Kp (skin permeation)
-2.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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