2-(4-fluoro-1H-indol-3-yl)-N,N-dimethylethanamine

CAS No.：

Cat. No.: SC261686

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Product Name :2-(4-fluoro-1H-indol-3-yl)-N,N-dimethylethanamine

Cat. No.: :SC261686

Purity / Specification :—

CAS No. :1644-64-0

MDL No. :—

Molecular Formula :C₁₂H₁₅FN₂

LogP :2.60

Molecular Weight :206.26

TPSA :19.0

Category :Drug Discovery

HSN Code :—

SMILES Code :CN(C)CCc1c[nH]c2cccc(F)c12

Melting Point :—

InChI Key : :ISJZKVWGUWBUFG-UHFFFAOYSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✓ PASS

MW ≤ 500 Da✓ 206.3 Da

LogP ≤ 5✓ 2.60

HBD ≤ 5✓ 1

HBA ≤ 10✓ 2

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

69/100

Moderate — typical building block

Predicted LogP

2.60log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 19.0Å² · 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.