CAS RN: 97945-27-2
(2-PHENYL-1H-INDOL-3-YL)-ACETALDEHYDE
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS97945-27-2
- Purity/Analytical Methods: >99.0%
97945-27-2 / 2-(2-phenyl-1H-indol-3-yl)acetaldehyde
Basic Information
CAS
97945-27-2
Multi CAS
No
Molecular Formula
C16H13NO
Molecular Weight
235.280000
Exact Mass
235.099714
InChI
InChI=1S/C16H13NO/c18-11-10-14-13-8-4-5-9-15(13)17-16(14)12-6-2-1-3-7-12/h1-9,11,17H,10H2
InChIKey
YFPBRFBNKDLVNJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
15
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
73.5
TPSA
32.86
LogP / Solubility
WLOGP
3.58
MLOGP
3.15
XLogP3
3.1
Consensus LogP
3.28
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.52
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 97963-75-2 N-[4-(difluoromethoxy)-2-nitrophenyl]acetamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/97963-75-2.gif)
