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CAS 116450-83-0 4-((6-Nitro-1H-Indol-1-Yl)Methyl)Benzonitrile molecular structure lightbox
CAS RN: 116450-83-0

4-((6-Nitro-1H-Indol-1-Yl)Methyl)Benzonitrile

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260214 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-016482
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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: 0.25g
  • 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 116450-83-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

116450-83-0 / 4-[(6-nitroindol-1-yl)methyl]benzonitrile

4-((6-Nitro-1H-indol-1-yl)methyl)benzonitrile | MFCD28991856 | 4-[(6-NITROINDOL-1-YL)METHYL]BENZONITRILE

Standard CAS: 116450-83-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116450-83-0
Multi CAS
No
Molecular Formula
C16H11N3O2
Molecular Weight
277.280000
Exact Mass
277.085127
SMILES
C1=CC(=CC2=C1C=CN2CC3=CC=C(C=C3)C#N)[N+](=O)[O-]
InChI
InChI=1S/C16H11N3O2/c17-10-12-1-3-13(4-2-12)11-18-8-7-14-5-6-15(19(20)21)9-16(14)18/h1-9H,11H2
InChIKey
OECLIUQCXNYUQS-UHFFFAOYSA-N
Synonyms
4-((6-Nitro-1H-indol-1-yl)methyl)benzonitrile MFCD28991856 4-[(6-NITROINDOL-1-YL)METHYL]BENZONITRILE 4-[(6-nitro-1H-indol-1-yl)methyl]benzonitrile Benzonitrile, 4-[(6-nitro-1H-indol-1-yl)methyl]-

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
78.85
TPSA
71.86

LogP / Solubility

WLOGP
3.47
MLOGP
3.06
XLogP3
3.1
Consensus LogP
3.21
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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