2-[1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2,3-dihydroindol-3-yl]acetic acid
CAS No.：
Cat. No.: SC251091
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Product Name :2-[1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2,3-dihydroindol-3-yl]acetic acid
Cat. No.: :SC251091
Purity / Specification :—
CAS No. :1390737-68-4
MDL No. :—
Molecular Formula :C18H16ClNO4S
LogP :3.00
Molecular Weight :377.84
TPSA :83.1
Category :CRO / Contract Research
HSN Code :—
SMILES Code :O=C(O)CC1CN(S(=O)(=O)/C=C/c2ccc(Cl)cc2)c2ccccc21
Melting Point :—
InChI Key : :QBHUAXHVBMIIHO-MDZDMXLPSA-N
Boiling Point :No data available
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 377.8 Da
LogP ≤ 5✓ 3.00
HBD ≤ 5✓ 1
HBA ≤ 10✓ 5
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i92/100
Excellent drug-like profile
Predicted LogP
i3.00log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS± borderline
TPSA 83.1Ų · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−
Requires experimental confirmation.
⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.