CAS RN: 842973-82-4
2-METHYL-1-PROP-2-YNYL-1H-INDOLE-3-CARBALDEHYDE
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.20250319 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS842973-82-4
- Purity/Analytical Methods: >99.0%
842973-82-4 / 2-methyl-1-prop-2-ynylindole-3-carbaldehyde
Basic Information
CAS
842973-82-4
Multi CAS
No
Molecular Formula
C13H11NO
Molecular Weight
197.230000
Exact Mass
197.084064
InChI
InChI=1S/C13H11NO/c1-3-8-14-10(2)12(9-15)11-6-4-5-7-13(11)14/h1,4-7,9H,8H2,2H3
InChIKey
IXEINIMITYPXLQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.15
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
60.9
TPSA
22
LogP / Solubility
WLOGP
2.4
MLOGP
2.11
XLogP3
2.1
Consensus LogP
2.2
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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