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CAS 408356-39-8 METHYL (5-FLUORO-1H-INDOL-3-YL)(OXO)ACETATE molecular structure lightbox
CAS RN: 408356-39-8

METHYL (5-FLUORO-1H-INDOL-3-YL)(OXO)ACETATE

  • Product code: SSC-149206
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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: 5g
  • 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 408356-39-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

408356-39-8 / methyl 2-(5-fluoro-1H-indol-3-yl)-2-oxoacetate

Standard CAS: 408356-39-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
408356-39-8
Multi CAS
No
Molecular Formula
C11FH8NO3
Molecular Weight
221.180000
Exact Mass
221.048821
InChI
InChI=1S/C11H8FNO3/c1-16-11(15)10(14)8-5-13-9-3-2-6(12)4-7(8)9/h2-5,13H,1H3
InChIKey
YMYPFEWHMRWVDP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.6
TPSA
59.16

LogP / Solubility

WLOGP
1.66
MLOGP
1.47
XLogP3
1.9
Consensus LogP
1.68
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
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)
-2.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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