N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide

C35H42FN3O3 — CID 3396512

About N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide

N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide (PubChem CID 3396512) has the molecular formula C35H42FN3O3 and a molecular weight of 571.74 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide
• PubChem CID: 3396512
• Molecular Formula: C35H42FN3O3
• Molecular Weight: 571.74 g/mol
• Exact Mass: 571.32
• IUPAC Name: N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide
• SMILES: CCCCCCc1ccc(C(=O)N(CCOC)CC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)cc1
• InChI: InChI=1S/C35H42FN3O3/c1-3-4-5-6-9-27-12-16-29(17-13-27)35(41)39(22-23-42-2)26-34(40)38(25-28-14-18-31(36)19-15-28)21-20-30-24-37-33-11-8-7-10-32(30)33/h7-8,10-19,24,37H,3-6,9,20-23,25-26H2,1-2H3
• InChIKey: YZFSGCNPFHOXAN-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.74
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
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-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide?

The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide (CID 3396512) is N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide.

What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide?

The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide is CCCCCCc1ccc(C(=O)N(CCOC)CC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)cc1.

What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide?

The InChIKey is YZFSGCNPFHOXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42FN3O3/c1-3-4-5-6-9-27-12-16-29(17-13-27)35(41)39(22-23-42-2)26-34(40)38(25-28-14-18-31(36)19-15-28)21-20-30-24-37-33-11-8-7-10-32(30)33/h7-8,10-19,24,37H,3-6,9,20-23,25-26H2,1-2H3.

What are the key properties of N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide?

N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide has a molecular weight of 571.74 g/mol, XLogP of 6.79, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 3396512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).