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CAS 85452-79-5 (Z)-3-(1H-indol-3-yl)acrylonitrile molecular structure lightbox
CAS RN: 85452-79-5

(Z)-3-(1H-indol-3-yl)acrylonitrile

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250815 100mg In stock Shanghai Inquiry
Batchno.20251016 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS85452-79-5
  • Purity/Analytical Methods: >99.0%
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85452-79-5 / (E)-3-(1H-indol-3-yl)prop-2-enenitrile

Standard CAS: 85452-79-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
85452-79-5
Multi CAS
Yes
Molecular Formula
C11H8N2
Molecular Weight
168.190000
Exact Mass
168.068748
InChI
InChI=1S/C11H8N2/c12-7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-6,8,13H/b4-3-
InChIKey
GQCABHQDRZQIOP-ARJAWSKDSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
52.95
TPSA
39.58

LogP / Solubility

WLOGP
2.7
MLOGP
2.38
XLogP3
2.4
Consensus LogP
2.49
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.12
Class (SILICOS-IT)
Poorly 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)
-1.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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