CAS RN: 2007925-22-4
1H-Indole, 3-ethynyl-5-nitro-
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.20250514 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2007925-22-4
- Purity/Analytical Methods: >99.0%
2007925-22-4 / 3-ethynyl-5-nitro-1H-indole
Basic Information
CAS
2007925-22-4
Multi CAS
No
Molecular Formula
C10H6N2O2
Molecular Weight
186.170000
Exact Mass
186.042927
SMILES
C#CC1=CNC2=C1C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H6N2O2/c1-2-7-6-11-10-4-3-8(12(13)14)5-9(7)10/h1,3-6,11H
InChIKey
GIWIIEIJHWIFSM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.89
TPSA
58.93
LogP / Solubility
WLOGP
2.06
MLOGP
1.81
XLogP3
1.3
Consensus LogP
1.72
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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