CAS RN: 1588441-27-3
4-Methyl-6-nitroindoline
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.20250316 | 25mg / 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1588441-27-3
- Purity/Analytical Methods: >99.0%
1588441-27-3 / 4-methyl-6-nitro-2,3-dihydro-1H-indole
Basic Information
CAS
1588441-27-3
Multi CAS
No
Molecular Formula
C9H10N2O2
Molecular Weight
178.190000
Exact Mass
178.074228
SMILES
CC1=CC(=CC2=C1CCN2)[N+](=O)[O-]
InChI
InChI=1S/C9H10N2O2/c1-6-4-7(11(12)13)5-9-8(6)2-3-10-9/h4-5,10H,2-3H2,1H3
InChIKey
OTFXHUNYBBEOEL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.03
TPSA
55.17
LogP / Solubility
WLOGP
1.87
MLOGP
1.64
XLogP3
2.1
Consensus LogP
1.87
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48
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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