2-(1H-indol-3-yl)-1-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]ethanone

C27H31N5O4 — CID 55809775

About 2-(1H-indol-3-yl)-1-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]ethanone

2-(1H-indol-3-yl)-1-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]ethanone (PubChem CID 55809775) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-1-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(1H-indol-3-yl)-1-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]ethanone
• PubChem CID: 55809775
• Molecular Formula: C27H31N5O4
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.24
• IUPAC Name: 2-(1H-indol-3-yl)-1-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]ethanone
• SMILES: CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)CC1
• InChI: InChI=1S/C27H31N5O4/c1-19-8-10-29(11-9-19)25-7-6-21(32(35)36)17-23(25)27(34)31-14-12-30(13-15-31)26(33)16-20-18-28-24-5-3-2-4-22(20)24/h2-7,17-19,28H,8-16H2,1H3
• InChIKey: MYQQOUSKACUQBV-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 102.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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-(1H-indol-3-yl)-1-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-(1H-indol-3-yl)-1-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]ethanone (CID 55809775) is 2-(1H-indol-3-yl)-1-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(1H-indol-3-yl)-1-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-(1H-indol-3-yl)-1-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]ethanone is CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)CC1.

What is the InChIKey of 2-(1H-indol-3-yl)-1-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]ethanone?

The InChIKey is MYQQOUSKACUQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-19-8-10-29(11-9-19)25-7-6-21(32(35)36)17-23(25)27(34)31-14-12-30(13-15-31)26(33)16-20-18-28-24-5-3-2-4-22(20)24/h2-7,17-19,28H,8-16H2,1H3.

What are the key properties of 2-(1H-indol-3-yl)-1-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]ethanone?

2-(1H-indol-3-yl)-1-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]ethanone has a molecular weight of 489.58 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-indol-3-yl)-1-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55809775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).