N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide

C27H21ClN4O5 — CID 23972582

About N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide

N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide (PubChem CID 23972582) has the molecular formula C27H21ClN4O5 and a molecular weight of 516.94 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide
• PubChem CID: 23972582
• Molecular Formula: C27H21ClN4O5
• Molecular Weight: 516.94 g/mol
• Exact Mass: 516.12
• IUPAC Name: N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide
• SMILES: O=C1CC(N(CCc2c[nH]c3ccccc23)C(=O)c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H21ClN4O5/c28-19-7-11-20(12-8-19)31-25(33)15-24(27(31)35)30(26(34)17-5-9-21(10-6-17)32(36)37)14-13-18-16-29-23-4-2-1-3-22(18)23/h1-12,16,24,29H,13-15H2
• InChIKey: KGJFIZSGOYSXHW-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 116.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.94
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide?

The IUPAC name of N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide (CID 23972582) is N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide.

What is the SMILES notation for N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide?

The canonical SMILES for N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide is O=C1CC(N(CCc2c[nH]c3ccccc23)C(=O)c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(Cl)cc1.

What is the InChIKey of N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide?

The InChIKey is KGJFIZSGOYSXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O5/c28-19-7-11-20(12-8-19)31-25(33)15-24(27(31)35)30(26(34)17-5-9-21(10-6-17)32(36)37)14-13-18-16-29-23-4-2-1-3-22(18)23/h1-12,16,24,29H,13-15H2.

What are the key properties of N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide?

N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide has a molecular weight of 516.94 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide is sourced from PubChem (CID 23972582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).