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CAS 17133-48-1 2-CHLORO-1-(2,3-DIHYDRO-INDOL-1-YL)-ETHANONE molecular structure lightbox
CAS RN: 17133-48-1

2-CHLORO-1-(2,3-DIHYDRO-INDOL-1-YL)-ETHANONE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250417 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS17133-48-1
  • Purity/Analytical Methods: >99.0%
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17133-48-1 / 2-chloro-1-(2,3-dihydroindol-1-yl)ethanone

Standard CAS: 17133-48-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17133-48-1
Multi CAS
No
Molecular Formula
C10H10ClNO
Molecular Weight
195.640000
Exact Mass
195.045092
SMILES
C1CN(C2=CC=CC=C21)C(=O)CCl
InChI
InChI=1S/C10H10ClNO/c11-7-10(13)12-6-5-8-3-1-2-4-9(8)12/h1-4H,5-7H2
InChIKey
ARHQTTKUMFDVJJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
53.22
TPSA
20.31

LogP / Solubility

WLOGP
1.81
MLOGP
1.6
XLogP3
1.9
Consensus LogP
1.77
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
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)
-2.63

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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