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CAS 165250-68-0 4-Methyl-5-nitroindoline molecular structure lightbox
CAS RN: 165250-68-0

4-Methyl-5-nitroindoline

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4 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250707 100mg In stock Shenzhen Inquiry
Batchno.20250325 1g Out of stock Inquiry
Batchno.20250629 250mg Out of stock Inquiry
Batchno.20251013 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS165250-68-0
  • Purity/Analytical Methods: >99.0%
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165250-68-0 / 4-methyl-5-nitro-2,3-dihydro-1H-indole

Standard CAS: 165250-68-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
165250-68-0
Multi CAS
No
Molecular Formula
C9H10N2O2
Molecular Weight
178.190000
Exact Mass
178.074228
SMILES
CC1=C(C=CC2=C1CCN2)[N+](=O)[O-]
InChI
InChI=1S/C9H10N2O2/c1-6-7-4-5-10-8(7)2-3-9(6)11(12)13/h2-3,10H,4-5H2,1H3
InChIKey
XZXMLIIFZFXIHW-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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