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CAS 1000183-46-9 3-Bromo-5-fluoro-1H-indole-1-carboxylic acid 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 1000183-46-9

3-Bromo-5-fluoro-1H-indole-1-carboxylic acid 1,1-dimethylethyl ester

  • Product code: SSC-000068
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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 1000183-46-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1000183-46-9 / tert-butyl 3-bromo-5-fluoroindole-1-carboxylate

1000183-46-9 | tert-butyl 3-bromo-5-fluoro-1H-indole-1-carboxylate | tert-butyl3-bromo-5-fluoro-1H-indole-1-carboxylate

Standard CAS: 1000183-46-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1000183-46-9
Multi CAS
No
Molecular Formula
C13H13BrFNO2
Molecular Weight
314.150000
Exact Mass
313.011370
SMILES
CC(C)(C)OC(=O)N1C=C(C2=C1C=CC(=C2)F)Br
InChI
InChI=1S/C13H13BrFNO2/c1-13(2,3)18-12(17)16-7-10(14)9-6-8(15)4-5-11(9)16/h4-7H,1-3H3
InChIKey
KNJAOVKFMVMDDF-UHFFFAOYSA-N
Synonyms
1000183-46-9 tert-butyl 3-bromo-5-fluoro-1H-indole-1-carboxylate tert-butyl3-bromo-5-fluoro-1H-indole-1-carboxylate 1-Boc-3-bromo-5-fluoroindole SCHEMBL3051164

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
71.23
TPSA
31.23

LogP / Solubility

WLOGP
4.33
MLOGP
3.82
XLogP3
4.1
Consensus LogP
4.08
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.29
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.56

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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