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CAS 89671-83-0 1-(5-bromo-1H-indol-2-yl)Ethanone molecular structure lightbox
CAS RN: 89671-83-0

1-(5-bromo-1H-indol-2-yl)Ethanone

  • Product code: SSC-201705
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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 89671-83-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

89671-83-0 / 1-(5-bromo-1H-indol-2-yl)ethanone

Standard CAS: 89671-83-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
89671-83-0
Multi CAS
No
Molecular Formula
BC10H8ORn
Molecular Weight
238.080000
Exact Mass
236.978930
InChI
InChI=1S/C10H8BrNO/c1-6(13)10-5-7-4-8(11)2-3-9(7)12-10/h2-5,12H,1H3
InChIKey
RZZULRVYGFAQGS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
56
TPSA
32.86

LogP / Solubility

WLOGP
3.13
MLOGP
2.76
XLogP3
2.8
Consensus LogP
2.9
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
Class (SILICOS-IT)
Poorly soluble

ADME

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

Drug-likeness / Medicinal Chemistry

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

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