CAS RN: 1799530-98-5
tert-butyl N-(4-bromo-1H-indol-6-yl)carbamate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250319 | 100mg / 250mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1799530-98-5
- Purity/Analytical Methods: >99.0%
1799530-98-5 / tert-butyl N-(4-bromo-1H-indol-6-yl)carbamate
Basic Information
CAS
1799530-98-5
Multi CAS
No
Molecular Formula
C13H15BrN2O2
Molecular Weight
311.170000
Exact Mass
310.031690
SMILES
CC(C)(C)OC(=O)NC1=CC2=C(C=CN2)C(=C1)Br
InChI
InChI=1S/C13H15BrN2O2/c1-13(2,3)18-12(17)16-8-6-10(14)9-4-5-15-11(9)7-8/h4-7,15H,1-3H3,(H,16,17)
InChIKey
KAUPUFJYWCJOTQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
75.86
TPSA
54.12
LogP / Solubility
WLOGP
4.28
MLOGP
3.78
XLogP3
3.3
Consensus LogP
3.79
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.35
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)
-1.58
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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