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

C36H44FN3O3 — CID 4089723

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

N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexyl-N-(3-methoxypropyl)benzamide (PubChem CID 4089723) has the molecular formula C36H44FN3O3 and a molecular weight of 585.76 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexyl-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexyl-N-(3-methoxypropyl)benzamide
• PubChem CID: 4089723
• Molecular Formula: C36H44FN3O3
• Molecular Weight: 585.76 g/mol
• Exact Mass: 585.34
• IUPAC Name: N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexyl-N-(3-methoxypropyl)benzamide
• SMILES: CCCCCCc1ccc(C(=O)N(CCCOC)CC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)cc1
• InChI: InChI=1S/C36H44FN3O3/c1-3-4-5-6-10-28-13-17-30(18-14-28)36(42)40(22-9-24-43-2)27-35(41)39(26-29-15-19-32(37)20-16-29)23-21-31-25-38-34-12-8-7-11-33(31)34/h7-8,11-20,25,38H,3-6,9-10,21-24,26-27H2,1-2H3
• InChIKey: PZDGEPORKYYOLI-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.76
LogP ≤ 5	7.18
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-(3-methoxypropyl)benzamide?

The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexyl-N-(3-methoxypropyl)benzamide (CID 4089723) is N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexyl-N-(3-methoxypropyl)benzamide.

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

The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexyl-N-(3-methoxypropyl)benzamide is CCCCCCc1ccc(C(=O)N(CCCOC)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-(3-methoxypropyl)benzamide?

The InChIKey is PZDGEPORKYYOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44FN3O3/c1-3-4-5-6-10-28-13-17-30(18-14-28)36(42)40(22-9-24-43-2)27-35(41)39(26-29-15-19-32(37)20-16-29)23-21-31-25-38-34-12-8-7-11-33(31)34/h7-8,11-20,25,38H,3-6,9-10,21-24,26-27H2,1-2H3.

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

N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexyl-N-(3-methoxypropyl)benzamide has a molecular weight of 585.76 g/mol, XLogP of 7.18, 17 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-(3-methoxypropyl)benzamide is sourced from PubChem (CID 4089723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).