CAS RN: 121963-39-1
1H-Indole, 2-bromo-1-(phenylsulfonyl)-
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.20251108 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS121963-39-1
- Purity/Analytical Methods: >99.0%
121963-39-1 / 1-(benzenesulfonyl)-2-bromoindole
Basic Information
CAS
121963-39-1
Multi CAS
No
Molecular Formula
C14H10BrNO2S
Molecular Weight
336.210000
Exact Mass
334.961560
SMILES
C1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3C=C2Br
InChI
InChI=1S/C14H10BrNO2S/c15-14-10-11-6-4-5-9-13(11)16(14)19(17,18)12-7-2-1-3-8-12/h1-10H
InChIKey
DILGYNXRWCVNEV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
78.66
TPSA
39.07
LogP / Solubility
WLOGP
3.64
MLOGP
3.22
XLogP3
4.3
Consensus LogP
3.72
Log S (ESOL)
-4.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.19
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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