N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride

C26H27BrClFN2O2 — CID 17295190

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

N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride (PubChem CID 17295190) has the molecular formula C26H27BrClFN2O2 and a molecular weight of 533.87 g/mol. Its IUPAC name is N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride.

Molecular Properties

• Compound Name: N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
• PubChem CID: 17295190
• Molecular Formula: C26H27BrClFN2O2
• Molecular Weight: 533.87 g/mol
• Exact Mass: 532.09
• IUPAC Name: N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
• SMILES: CCOc1cc(CNCCc2c[nH]c3ccccc23)cc(Br)c1OCc1ccc(F)cc1.Cl
• InChI: InChI=1S/C26H26BrFN2O2.ClH/c1-2-31-25-14-19(13-23(27)26(25)32-17-18-7-9-21(28)10-8-18)15-29-12-11-20-16-30-24-6-4-3-5-22(20)24;/h3-10,13-14,16,29-30H,2,11-12,15,17H2,1H3;1H
• InChIKey: KQOLNXNIZJBPRI-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 46.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.87
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride (CID 17295190) is N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride.

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

The canonical SMILES for N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride is CCOc1cc(CNCCc2c[nH]c3ccccc23)cc(Br)c1OCc1ccc(F)cc1.Cl.

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

The InChIKey is KQOLNXNIZJBPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrFN2O2.ClH/c1-2-31-25-14-19(13-23(27)26(25)32-17-18-7-9-21(28)10-8-18)15-29-12-11-20-16-30-24-6-4-3-5-22(20)24;/h3-10,13-14,16,29-30H,2,11-12,15,17H2,1H3;1H.

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

N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride has a molecular weight of 533.87 g/mol, XLogP of 6.80, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride is sourced from PubChem (CID 17295190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).