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CAS 1033265-51-8 1H-Indole-3-carboxylic acid, 5-broMo-, 1,1-diMethylethyl ester molecular structure lightbox
CAS RN: 1033265-51-8

1H-Indole-3-carboxylic acid, 5-broMo-, 1,1-diMethylethyl ester

  • Product code: SSC-004808
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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 1033265-51-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1033265-51-8 / tert-butyl 5-bromo-1H-indole-3-carboxylate

tert-Butyl 5-bromo-1H-indole-3-carboxylate | MFCD19441179 | tert-Butyl5-bromo-1H-indole-3-carboxylate

Standard CAS: 1033265-51-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1033265-51-8
Multi CAS
No
Molecular Formula
C13H14BrNO2
Molecular Weight
296.160000
Exact Mass
295.020790
SMILES
CC(C)(C)OC(=O)C1=CNC2=C1C=C(C=C2)Br
InChI
InChI=1S/C13H14BrNO2/c1-13(2,3)17-12(16)10-7-15-11-5-4-8(14)6-9(10)11/h4-7,15H,1-3H3
InChIKey
FXCLXRQHVKTSSR-UHFFFAOYSA-N
Synonyms
tert-Butyl 5-bromo-1H-indole-3-carboxylate MFCD19441179 tert-Butyl5-bromo-1H-indole-3-carboxylate SCHEMBL6986880 DTXSID30647745

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
71.17
TPSA
42.09

LogP / Solubility

WLOGP
3.89
MLOGP
3.43
XLogP3
4.2
Consensus LogP
3.84
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.77

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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