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CAS 106698-07-1 1-acetyl-5-bromoindolin-3-one molecular structure lightbox
CAS RN: 106698-07-1

1-acetyl-5-bromoindolin-3-one

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250414 1g In stock Inquiry
Batchno.20250716 250mg In stock Inquiry
Batchno.20250111 5g In stock Inquiry
  • Product code: SSC-008234
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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 106698-07-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

106698-07-1 / 1-acetyl-5-bromo-2H-indol-3-one

1-acetyl-5-bromoindolin-3-one | 1-acetyl-5-bromo-2H-indol-3-one | MFCD00463385

Standard CAS: 106698-07-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
106698-07-1
Multi CAS
No
Molecular Formula
C10H8BrNO2
Molecular Weight
254.080000
Exact Mass
252.973840
SMILES
CC(=O)N1CC(=O)C2=C1C=CC(=C2)Br
InChI
InChI=1S/C10H8BrNO2/c1-6(13)12-5-10(14)8-4-7(11)2-3-9(8)12/h2-4H,5H2,1H3
InChIKey
KXJGSNRAQWDDJT-UHFFFAOYSA-N
Synonyms
1-acetyl-5-bromoindolin-3-one 1-acetyl-5-bromo-2H-indol-3-one MFCD00463385 1-acetyl-5-bromo-indolin-3-one 1-ACETYL-5-BROMO-1,2-DIHYDRO-3H-INDOL-3-ONE

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
H-bond acceptors
2
Molar refractivity
56.5
TPSA
37.38

LogP / Solubility

WLOGP
2
MLOGP
1.76
XLogP3
1.6
Consensus LogP
1.79
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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