CAS RN: 1043601-55-3
1H-Indole-3-carbonitrile, 7-fluoro-
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1043601-55-3
- Purity/Analytical Methods: >99.0%
1043601-55-3 / 7-fluoro-1H-indole-3-carbonitrile
7-FLUORO-1H-INDOLE-3-CARBONITRILE | 1H-Indole-3-carbonitrile, 7-fluoro- | MFCD12923868
Basic Information
CAS
1043601-55-3
Multi CAS
No
Molecular Formula
C9H5FN2
Molecular Weight
160.150000
Exact Mass
160.043676
SMILES
C1=CC2=C(C(=C1)F)NC=C2C#N
InChI
InChI=1S/C9H5FN2/c10-8-3-1-2-7-6(4-11)5-12-9(7)8/h1-3,5,12H
InChIKey
XRKDDNNRUAJTKG-UHFFFAOYSA-N
Synonyms
7-FLUORO-1H-INDOLE-3-CARBONITRILE
1H-Indole-3-carbonitrile, 7-fluoro-
MFCD12923868
SCHEMBL2306888
SCHEMBL12309711
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.97
TPSA
39.58
LogP / Solubility
WLOGP
2.18
MLOGP
1.91
XLogP3
1.9
Consensus LogP
2
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
Class (SILICOS-IT)
Moderately 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)
-2.15
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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