CAS RN: 22582-68-9
1-(1H-INDOL-3-YL)-PROPAN-1-ONE
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260320 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS22582-68-9
- Purity/Analytical Methods: >99.0%
22582-68-9 / 1-(1H-indol-3-yl)propan-1-one
Basic Information
CAS
22582-68-9
Multi CAS
No
Molecular Formula
C11H11NO
Molecular Weight
173.210000
Exact Mass
173.084064
SMILES
CCC(=O)C1=CNC2=CC=CC=C21
InChI
InChI=1S/C11H11NO/c1-2-11(13)9-7-12-10-6-4-3-5-8(9)10/h3-7,12H,2H2,1H3
InChIKey
KMVYYLYKRGELJE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
52.92
TPSA
32.86
LogP / Solubility
WLOGP
2.76
MLOGP
2.43
XLogP3
2.5
Consensus LogP
2.56
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.32
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)
-1.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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