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CAS 214759-51-0 1H-Indole-4-carbonitrile, 2,3-dihydro-2-oxo- molecular structure lightbox
CAS RN: 214759-51-0

1H-Indole-4-carbonitrile, 2,3-dihydro-2-oxo-

  • Product code: SSC-102955
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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: 0.1g, 0.25g, 1g
  • Available purity: >97%
  • 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 214759-51-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 0 Out of Stock Shenzhen Inquiry
0.25g >97% 0 Out of Stock Beijing Inquiry
1g >97% 0 Out of Stock Beijing Inquiry

214759-51-0 / 2-oxo-1,3-dihydroindole-4-carbonitrile

Standard CAS: 214759-51-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
214759-51-0
Multi CAS
No
Molecular Formula
C9H6N2O
Molecular Weight
158.160000
Exact Mass
158.048013
SMILES
C1C2=C(C=CC=C2NC1=O)C#N
InChI
InChI=1S/C9H6N2O/c10-5-6-2-1-3-8-7(6)4-9(12)11-8/h1-3H,4H2,(H,11,12)
InChIKey
YPDAXLREHSXDNR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
H-bond acceptors
2
H-bond donors
1
Molar refractivity
43.49
TPSA
52.89

LogP / Solubility

WLOGP
1.05
MLOGP
0.92
XLogP3
0.5
Consensus LogP
0.82
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.56
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.94

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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