[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate

C27H29N3O5 — CID 4842219

About [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate

[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate (PubChem CID 4842219) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate.

Molecular Properties

• Compound Name: [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
• PubChem CID: 4842219
• Molecular Formula: C27H29N3O5
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.21
• IUPAC Name: [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
• SMILES: Cc1cc(C(=O)COC(=O)c2ccc(N3CCCC(C)C3)c([N+](=O)[O-])c2)c(C)n1-c1ccccc1
• InChI: InChI=1S/C27H29N3O5/c1-18-8-7-13-28(16-18)24-12-11-21(15-25(24)30(33)34)27(32)35-17-26(31)23-14-19(2)29(20(23)3)22-9-5-4-6-10-22/h4-6,9-12,14-15,18H,7-8,13,16-17H2,1-3H3
• InChIKey: ZKKLHLPHPICXBN-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 94.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?

The IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate (CID 4842219) is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate.

What is the SMILES notation for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?

The canonical SMILES for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate is Cc1cc(C(=O)COC(=O)c2ccc(N3CCCC(C)C3)c([N+](=O)[O-])c2)c(C)n1-c1ccccc1.

What is the InChIKey of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?

The InChIKey is ZKKLHLPHPICXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-18-8-7-13-28(16-18)24-12-11-21(15-25(24)30(33)34)27(32)35-17-26(31)23-14-19(2)29(20(23)3)22-9-5-4-6-10-22/h4-6,9-12,14-15,18H,7-8,13,16-17H2,1-3H3.

What are the key properties of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?

[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate has a molecular weight of 475.55 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 4842219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).