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CAS 209168-88-7 TERT-BUTYL 2-(6-BROMO-1H-INDOL-3-YL)ETHYLCARBAMATE molecular structure lightbox
CAS RN: 209168-88-7

TERT-BUTYL 2-(6-BROMO-1H-INDOL-3-YL)ETHYLCARBAMATE

  • Product code: SSC-098795
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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 209168-88-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

209168-88-7 / tert-butyl N-[2-(6-bromo-1H-indol-3-yl)ethyl]carbamate

Standard CAS: 209168-88-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
209168-88-7
Multi CAS
No
Molecular Formula
C15H19BrN2O2
Molecular Weight
339.230000
Exact Mass
338.062990
SMILES
CC(C)(C)OC(=O)NCCC1=CNC2=C1C=CC(=C2)Br
InChI
InChI=1S/C15H19BrN2O2/c1-15(2,3)20-14(19)17-7-6-10-9-18-13-8-11(16)4-5-12(10)13/h4-5,8-9,18H,6-7H2,1-3H3,(H,17,19)
InChIKey
GJXCKDDRSRRFEZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
83.94
TPSA
54.12

LogP / Solubility

WLOGP
4
MLOGP
3.53
XLogP3
3.7
Consensus LogP
3.74
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.54
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.95

Drug-likeness / Medicinal Chemistry

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

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