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CAS 4414-73-7 1H-Indole-1-acetonitrile(9CI) molecular structure lightbox
CAS RN: 4414-73-7

1H-Indole-1-acetonitrile(9CI)

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250613 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS4414-73-7
  • Purity/Analytical Methods: >99.0%
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4414-73-7 / 2-indol-1-ylacetonitrile

Standard CAS: 4414-73-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4414-73-7
Multi CAS
No
Molecular Formula
C10H8N2
Molecular Weight
156.180000
Exact Mass
156.068748
InChI
InChI=1S/C10H8N2/c11-6-8-12-7-5-9-3-1-2-4-10(9)12/h1-5,7H,8H2
InChIKey
HNOQGHCFHGIUHC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
47.55
TPSA
28.72

LogP / Solubility

WLOGP
2.16
MLOGP
1.9
XLogP3
2.6
Consensus LogP
2.22
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
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)
-2.14

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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