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CAS 1082040-44-5 1H-Indole-4-carbonitrile, 6-fluoro- molecular structure lightbox
CAS RN: 1082040-44-5

1H-Indole-4-carbonitrile, 6-fluoro-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251011 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1082040-44-5
  • Purity/Analytical Methods: >99.0%
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1082040-44-5 / 6-fluoro-1H-indole-4-carbonitrile

6-Fluoro-1H-indole-4-carbonitrile | MFCD11845445 | 4-Cyano-6-fluoroindole

Standard CAS: 1082040-44-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1082040-44-5
Multi CAS
No
Molecular Formula
C9H5FN2
Molecular Weight
160.150000
Exact Mass
160.043676
SMILES
C1=CNC2=CC(=CC(=C21)C#N)F
InChI
InChI=1S/C9H5FN2/c10-7-3-6(5-11)8-1-2-12-9(8)4-7/h1-4,12H
InChIKey
KSBKKEOQTYERNT-UHFFFAOYSA-N
Synonyms
6-Fluoro-1H-indole-4-carbonitrile MFCD11845445 4-Cyano-6-fluoroindole SCHEMBL14723333 DTXSID70694617

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
2.6
Consensus LogP
2.23
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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