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CAS 114727-43-4 NSC 247030 molecular structure lightbox
CAS RN: 114727-43-4

NSC 247030

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250106 100mg In stock Shanghai Inquiry
Batchno.20260629 1g Out of stock Inquiry
Batchno.20250518 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS114727-43-4
  • Purity/Analytical Methods: >99.0%
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114727-43-4 / (3Z)-3-[(3,4-dichlorophenyl)methylidene]-1H-indol-2-one

NSC247030 | SCHEMBL5473007 | (3Z)-3-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-indol-2-one

Standard CAS: 114727-43-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114727-43-4
Multi CAS
Yes
Molecular Formula
C15H9Cl2NO
Molecular Weight
290.100000
Exact Mass
289.006119
SMILES
C1=CC=C2C(=C1)/C(=C/C3=CC(=C(C=C3)Cl)Cl)/C(=O)N2
InChI
InChI=1S/C15H9Cl2NO/c16-12-6-5-9(8-13(12)17)7-11-10-3-1-2-4-14(10)18-15(11)19/h1-8H,(H,18,19)/b11-7-
InChIKey
RCJZXLNWNCVIMJ-XFFZJAGNSA-N
Synonyms
NSC247030 SCHEMBL5473007 (3Z)-3-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-indol-2-one AKOS030229290 AC-38065

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
79.4
TPSA
29.1

LogP / Solubility

WLOGP
4.49
MLOGP
3.96
XLogP3
4.2
Consensus LogP
4.22
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.39
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.3

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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