N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine

C26H26Cl2N2O2 — CID 4720793

About N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine

N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine (PubChem CID 4720793) has the molecular formula C26H26Cl2N2O2 and a molecular weight of 469.41 g/mol. Its IUPAC name is N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine.

Molecular Properties

• Compound Name: N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine
• PubChem CID: 4720793
• Molecular Formula: C26H26Cl2N2O2
• Molecular Weight: 469.41 g/mol
• Exact Mass: 468.14
• IUPAC Name: N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine
• SMILES: CCOc1cc(CNCCc2c[nH]c3ccccc23)cc(Cl)c1OCc1ccccc1Cl
• InChI: InChI=1S/C26H26Cl2N2O2/c1-2-31-25-14-18(13-23(28)26(25)32-17-20-7-3-5-9-22(20)27)15-29-12-11-19-16-30-24-10-6-4-8-21(19)24/h3-10,13-14,16,29-30H,2,11-12,15,17H2,1H3
• InChIKey: ZIRFYAFWMYZAGO-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 46.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.41
LogP ≤ 5	6.78
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-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine?

The IUPAC name of N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine (CID 4720793) is N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine.

What is the SMILES notation for N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine?

The canonical SMILES for N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine is CCOc1cc(CNCCc2c[nH]c3ccccc23)cc(Cl)c1OCc1ccccc1Cl.

What is the InChIKey of N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine?

The InChIKey is ZIRFYAFWMYZAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N2O2/c1-2-31-25-14-18(13-23(28)26(25)32-17-20-7-3-5-9-22(20)27)15-29-12-11-19-16-30-24-10-6-4-8-21(19)24/h3-10,13-14,16,29-30H,2,11-12,15,17H2,1H3.

What are the key properties of N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine?

N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine has a molecular weight of 469.41 g/mol, XLogP of 6.78, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine is sourced from PubChem (CID 4720793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).