N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine

C25H24BrClN2O2 — CID 66536052

About N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine

N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine (PubChem CID 66536052) has the molecular formula C25H24BrClN2O2 and a molecular weight of 499.84 g/mol. Its IUPAC name is N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine.

Molecular Properties

• Compound Name: N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine
• PubChem CID: 66536052
• Molecular Formula: C25H24BrClN2O2
• Molecular Weight: 499.84 g/mol
• Exact Mass: 498.07
• IUPAC Name: N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine
• SMILES: COc1ccc(Br)c(CNCCc2c[nH]c3ccccc23)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C25H24BrClN2O2/c1-30-24-11-10-22(26)21(25(24)31-16-17-6-8-19(27)9-7-17)15-28-13-12-18-14-29-23-5-3-2-4-20(18)23/h2-11,14,28-29H,12-13,15-16H2,1H3
• InChIKey: YTNWQZJASUHZMA-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 46.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.84
LogP ≤ 5	6.50
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-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine?

The IUPAC name of N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine (CID 66536052) is N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine.

What is the SMILES notation for N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine?

The canonical SMILES for N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine is COc1ccc(Br)c(CNCCc2c[nH]c3ccccc23)c1OCc1ccc(Cl)cc1.

What is the InChIKey of N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine?

The InChIKey is YTNWQZJASUHZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrClN2O2/c1-30-24-11-10-22(26)21(25(24)31-16-17-6-8-19(27)9-7-17)15-28-13-12-18-14-29-23-5-3-2-4-20(18)23/h2-11,14,28-29H,12-13,15-16H2,1H3.

What are the key properties of N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine?

N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine has a molecular weight of 499.84 g/mol, XLogP of 6.50, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine is sourced from PubChem (CID 66536052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).