1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[(5-nitro-2-pyridinyl)oxy]indol-1-yl]ethanone

C27H25N5O6 — CID 86646550

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[(5-nitro-2-pyridinyl)oxy]indol-1-yl]ethanone

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[(5-nitro-2-pyridinyl)oxy]indol-1-yl]ethanone (PubChem CID 86646550) has the molecular formula C27H25N5O6 and a molecular weight of 515.53 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[(5-nitro-2-pyridinyl)oxy]indol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[(5-nitro-2-pyridinyl)oxy]indol-1-yl]ethanone
• PubChem CID: 86646550
• Molecular Formula: C27H25N5O6
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.18
• IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[(5-nitro-2-pyridinyl)oxy]indol-1-yl]ethanone
• SMILES: O=C(Cn1ccc2c(Oc3ccc([N+](=O)[O-])cn3)cccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C27H25N5O6/c33-27(30-12-10-29(11-13-30)16-19-4-6-24-25(14-19)37-18-36-24)17-31-9-8-21-22(31)2-1-3-23(21)38-26-7-5-20(15-28-26)32(34)35/h1-9,14-15H,10-13,16-18H2
• InChIKey: BHNQNLRXIUNEKI-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 112.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.53
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[(5-nitro-2-pyridinyl)oxy]indol-1-yl]ethanone?

The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[(5-nitro-2-pyridinyl)oxy]indol-1-yl]ethanone (CID 86646550) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[(5-nitro-2-pyridinyl)oxy]indol-1-yl]ethanone.

What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[(5-nitro-2-pyridinyl)oxy]indol-1-yl]ethanone?

The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[(5-nitro-2-pyridinyl)oxy]indol-1-yl]ethanone is O=C(Cn1ccc2c(Oc3ccc([N+](=O)[O-])cn3)cccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[(5-nitro-2-pyridinyl)oxy]indol-1-yl]ethanone?

The InChIKey is BHNQNLRXIUNEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O6/c33-27(30-12-10-29(11-13-30)16-19-4-6-24-25(14-19)37-18-36-24)17-31-9-8-21-22(31)2-1-3-23(21)38-26-7-5-20(15-28-26)32(34)35/h1-9,14-15H,10-13,16-18H2.

What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[(5-nitro-2-pyridinyl)oxy]indol-1-yl]ethanone?

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[(5-nitro-2-pyridinyl)oxy]indol-1-yl]ethanone has a molecular weight of 515.53 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[(5-nitro-2-pyridinyl)oxy]indol-1-yl]ethanone is sourced from PubChem (CID 86646550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).