(5-chloro-1H-indol-3-yl)methanamine
CAS No.：
Cat. No.: SC261793
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Product Name :(5-chloro-1H-indol-3-yl)methanamine
Cat. No.: :SC261793
Purity / Specification :—
CAS No. :113188-83-3
MDL No. :MFCD06657113
Molecular Formula :C9H9ClN2
LogP :0.70
Molecular Weight :180.63
TPSA :41.8
Category :CDMO
HSN Code :—
SMILES Code :NCc1c[nH]c2ccc(Cl)cc12
Melting Point :—
InChI Key : :WZHCQPLLALCYQP-UHFFFAOYSA-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✓ 180.6 Da
LogP ≤ 5✓ 0.70
HBD ≤ 5✓ 2
HBA ≤ 10✓ 1
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i60/100
Moderate — typical building block
Predicted LogP
i0.70log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 41.8Ų · 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.