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CAS 22949-08-2 1-Acetyl-2,3-dihydro-6-nitro-1H-indole molecular structure lightbox
CAS RN: 22949-08-2

1-Acetyl-2,3-dihydro-6-nitro-1H-indole

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250609 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS22949-08-2
  • Purity/Analytical Methods: >99.0%
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22949-08-2 / 1-(6-nitro-2,3-dihydroindol-1-yl)ethanone

Standard CAS: 22949-08-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22949-08-2
Multi CAS
No
Molecular Formula
C10H10N2O3
Molecular Weight
206.200000
Exact Mass
206.069142
SMILES
CC(=O)N1CCC2=C1C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H10N2O3/c1-7(13)11-5-4-8-2-3-9(12(14)15)6-10(8)11/h2-3,6H,4-5H2,1H3
InChIKey
RLXSSISTKOLICZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
54.83
TPSA
63.45

LogP / Solubility

WLOGP
1.5
MLOGP
1.32
XLogP3
1.1
Consensus LogP
1.31
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
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)
-2.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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