N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-5-oxo-4H-triazole-1-carboxamide

C28H32N6O4 — CID 69318856

About N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-5-oxo-4H-triazole-1-carboxamide

N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-5-oxo-4H-triazole-1-carboxamide (PubChem CID 69318856) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-5-oxo-4H-triazole-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-5-oxo-4H-triazole-1-carboxamide
• PubChem CID: 69318856
• Molecular Formula: C28H32N6O4
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.25
• IUPAC Name: N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-5-oxo-4H-triazole-1-carboxamide
• SMILES: CC(=O)CCCCC[C@H](NC(=O)N1N=NCC1=O)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
• InChI: InChI=1S/C28H32N6O4/c1-19(35)10-4-2-7-15-24(32-28(38)34-25(36)18-30-33-34)27(37)29-17-16-22-21-13-8-9-14-23(21)31-26(22)20-11-5-3-6-12-20/h3,5-6,8-9,11-14,24,31H,2,4,7,10,15-18H2,1H3,(H,29,37)(H,32,38)/t24-/m0/s1
• InChIKey: JERXLOJLHNRQPP-DEOSSOPVSA-N
• XLogP: 4.32
• TPSA: 136.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-5-oxo-4H-triazole-1-carboxamide?

The IUPAC name of N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-5-oxo-4H-triazole-1-carboxamide (CID 69318856) is N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-5-oxo-4H-triazole-1-carboxamide.

What is the SMILES notation for N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-5-oxo-4H-triazole-1-carboxamide?

The canonical SMILES for N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-5-oxo-4H-triazole-1-carboxamide is CC(=O)CCCCC[C@H](NC(=O)N1N=NCC1=O)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12.

What is the InChIKey of N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-5-oxo-4H-triazole-1-carboxamide?

The InChIKey is JERXLOJLHNRQPP-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-19(35)10-4-2-7-15-24(32-28(38)34-25(36)18-30-33-34)27(37)29-17-16-22-21-13-8-9-14-23(21)31-26(22)20-11-5-3-6-12-20/h3,5-6,8-9,11-14,24,31H,2,4,7,10,15-18H2,1H3,(H,29,37)(H,32,38)/t24-/m0/s1.

What are the key properties of N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-5-oxo-4H-triazole-1-carboxamide?

N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-5-oxo-4H-triazole-1-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 4.32, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-5-oxo-4H-triazole-1-carboxamide is sourced from PubChem (CID 69318856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).