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CAS 1158418-22-4 1H-Indole-3-carboxaldehyde, 4,6-difluoro- molecular structure lightbox
CAS RN: 1158418-22-4

1H-Indole-3-carboxaldehyde, 4,6-difluoro-

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250314 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-015577
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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 1158418-22-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

1158418-22-4 / 4,6-difluoro-1H-indole-3-carbaldehyde

4,6-Difluoro-1H-indole-3-carbaldehyde | MFCD15176171 | SCHEMBL17958314

Standard CAS: 1158418-22-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1158418-22-4
Multi CAS
No
Molecular Formula
C9H5F2NO
Molecular Weight
181.140000
Exact Mass
181.033920
SMILES
C1=C(C=C(C2=C1NC=C2C=O)F)F
InChI
InChI=1S/C9H5F2NO/c10-6-1-7(11)9-5(4-13)3-12-8(9)2-6/h1-4,12H
InChIKey
HZSRELFPJCHEQO-UHFFFAOYSA-N
Synonyms
4,6-Difluoro-1H-indole-3-carbaldehyde MFCD15176171 SCHEMBL17958314 SCHEMBL29957097 4,6-Difluoroindole-3-carbaldehyde

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
43.6
TPSA
32.86

LogP / Solubility

WLOGP
2.26
MLOGP
1.99
XLogP3
1.7
Consensus LogP
1.98
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
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)
-2.22

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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