2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;hydrochloride

C₁₉H₂₂BrClN₂O — CID 122187867

About 2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;hydrochloride

2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;hydrochloride (PubChem CID 122187867) has the molecular formula C₁₉H₂₂BrClN₂O and a molecular weight of 409.76 g/mol. Its IUPAC name is 2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;hydrochloride.

Molecular Properties

• Compound Name: 2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;hydrochloride
• PubChem CID: 122187867
• Molecular Formula: C₁₉H₂₂BrClN₂O
• Molecular Weight: 409.76 g/mol
• Exact Mass: 408.06
• IUPAC Name: 2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;hydrochloride
• SMILES: COc1ccc(CNCCc2c(C)[nH]c3ccc(Br)cc23)cc1.Cl
• InChI: InChI=1S/C19H21BrN2O.ClH/c1-13-17(18-11-15(20)5-8-19(18)22-13)9-10-21-12-14-3-6-16(23-2)7-4-14;/h3-8,11,21-22H,9-10,12H2,1-2H3;1H
• InChIKey: TYZSKHAREJOBRJ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 37.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.76
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;hydrochloride?

The IUPAC name of 2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;hydrochloride (CID 122187867) is 2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;hydrochloride.

What is the SMILES notation for 2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;hydrochloride?

The canonical SMILES for 2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;hydrochloride is COc1ccc(CNCCc2c(C)[nH]c3ccc(Br)cc23)cc1.Cl.

What is the InChIKey of 2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;hydrochloride?

The InChIKey is TYZSKHAREJOBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O.ClH/c1-13-17(18-11-15(20)5-8-19(18)22-13)9-10-21-12-14-3-6-16(23-2)7-4-14;/h3-8,11,21-22H,9-10,12H2,1-2H3;1H.

What are the key properties of 2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;hydrochloride?

2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;hydrochloride has a molecular weight of 409.76 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;hydrochloride is sourced from PubChem (CID 122187867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122187867 — identifiers, structure, computed properties (public domain)

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