CAS RN: 28719-00-8
6-Cyano-2-(4-cyanophenyl)indole
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS28719-00-8
- Purity/Analytical Methods: >99.0%
28719-00-8 / 2-(4-cyanophenyl)-1H-indole-6-carbonitrile
Basic Information
CAS
28719-00-8
Multi CAS
No
Molecular Formula
C16H9N3
Molecular Weight
243.260000
Exact Mass
243.079647
SMILES
C1=CC(=CC=C1C#N)C2=CC3=C(N2)C=C(C=C3)C#N
InChI
InChI=1S/C16H9N3/c17-9-11-1-4-13(5-2-11)16-8-14-6-3-12(10-18)7-15(14)19-16/h1-8,19H
InChIKey
YZFPEVUESUWHSC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
15
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
73.16
TPSA
63.37
LogP / Solubility
WLOGP
3.58
MLOGP
3.15
XLogP3
3.1
Consensus LogP
3.28
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.33
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)
-1.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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