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CAS 885522-54-3 1H-Indole-4-carbonitrile, 6-Methyl- molecular structure lightbox
CAS RN: 885522-54-3

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

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250514 100mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS885522-54-3
  • Purity/Analytical Methods: >99.0%
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885522-54-3 / 6-methyl-1H-indole-4-carbonitrile

Standard CAS: 885522-54-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
885522-54-3
Multi CAS
No
Molecular Formula
C10H8N2
Molecular Weight
156.180000
Exact Mass
156.068748
InChI
InChI=1S/C10H8N2/c1-7-4-8(6-11)9-2-3-12-10(9)5-7/h2-5,12H,1H3
InChIKey
JJJCXXXATYNRLB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.75
TPSA
39.58

LogP / Solubility

WLOGP
2.35
MLOGP
2.06
XLogP3
2.8
Consensus LogP
2.4
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
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)
-2.01

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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