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CAS 945299-27-4 2-{[2-(5-fluoro-1H-indol-3-yl)ethyl]amino}-5-nitrobenzonitrile molecular structure lightbox
CAS RN: 945299-27-4

2-{[2-(5-fluoro-1H-indol-3-yl)ethyl]amino}-5-nitrobenzonitrile

  • Product code: SSC-209591
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 945299-27-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

945299-27-4 / 2-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-5-nitrobenzonitrile

Standard CAS: 945299-27-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
945299-27-4
Multi CAS
No
Molecular Formula
C17FH13N4O2
Molecular Weight
324.310000
Exact Mass
324.102254
InChI
InChI=1S/C17H13FN4O2/c18-13-1-3-17-15(8-13)11(10-21-17)5-6-20-16-4-2-14(22(23)24)7-12(16)9-19/h1-4,7-8,10,20-21H,5-6H2
InChIKey
RXNOMZLGDSPXLH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
88.26
TPSA
94.75

LogP / Solubility

WLOGP
3.74
MLOGP
3.31
XLogP3
4.2
Consensus LogP
3.75
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.47
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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