2-(azepan-1-yl)-2-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]acetaldehyde

C44H44N2O4 — CID 87135433

About 2-(azepan-1-yl)-2-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]acetaldehyde

2-(azepan-1-yl)-2-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]acetaldehyde (PubChem CID 87135433) has the molecular formula C44H44N2O4 and a molecular weight of 664.85 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]acetaldehyde.

Molecular Properties

• Compound Name: 2-(azepan-1-yl)-2-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]acetaldehyde
• PubChem CID: 87135433
• Molecular Formula: C44H44N2O4
• Molecular Weight: 664.85 g/mol
• Exact Mass: 664.33
• IUPAC Name: 2-(azepan-1-yl)-2-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]acetaldehyde
• SMILES: Cc1c(-c2ccc(OCc3ccccc3)cc2)n(Cc2ccc(OC(C=O)N3CCCCCC3)cc2)c2ccc(OCc3ccccc3)cc12
• InChI: InChI=1S/C44H44N2O4/c1-33-41-28-40(49-32-36-14-8-5-9-15-36)24-25-42(41)46(44(33)37-18-22-38(23-19-37)48-31-35-12-6-4-7-13-35)29-34-16-20-39(21-17-34)50-43(30-47)45-26-10-2-3-11-27-45/h4-9,12-25,28,30,43H,2-3,10-11,26-27,29,31-32H2,1H3
• InChIKey: KCGCZDJPZWCDOK-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 52.93 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.85
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]acetaldehyde?

The IUPAC name of 2-(azepan-1-yl)-2-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]acetaldehyde (CID 87135433) is 2-(azepan-1-yl)-2-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]acetaldehyde.

What is the SMILES notation for 2-(azepan-1-yl)-2-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]acetaldehyde?

The canonical SMILES for 2-(azepan-1-yl)-2-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]acetaldehyde is Cc1c(-c2ccc(OCc3ccccc3)cc2)n(Cc2ccc(OC(C=O)N3CCCCCC3)cc2)c2ccc(OCc3ccccc3)cc12.

What is the InChIKey of 2-(azepan-1-yl)-2-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]acetaldehyde?

The InChIKey is KCGCZDJPZWCDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N2O4/c1-33-41-28-40(49-32-36-14-8-5-9-15-36)24-25-42(41)46(44(33)37-18-22-38(23-19-37)48-31-35-12-6-4-7-13-35)29-34-16-20-39(21-17-34)50-43(30-47)45-26-10-2-3-11-27-45/h4-9,12-25,28,30,43H,2-3,10-11,26-27,29,31-32H2,1H3.

What are the key properties of 2-(azepan-1-yl)-2-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]acetaldehyde?

2-(azepan-1-yl)-2-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]acetaldehyde has a molecular weight of 664.85 g/mol, XLogP of 9.60, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azepan-1-yl)-2-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]acetaldehyde is sourced from PubChem (CID 87135433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).