4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylpiperazine-1-carboxamide

C24H26F3N5O4 — CID 59417830

About 4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylpiperazine-1-carboxamide

4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylpiperazine-1-carboxamide (PubChem CID 59417830) has the molecular formula C24H26F3N5O4 and a molecular weight of 505.50 g/mol. Its IUPAC name is 4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylpiperazine-1-carboxamide
• PubChem CID: 59417830
• Molecular Formula: C24H26F3N5O4
• Molecular Weight: 505.50 g/mol
• Exact Mass: 505.19
• IUPAC Name: 4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylpiperazine-1-carboxamide
• SMILES: CNC(=O)N1CCN(CC(O)(c2cn(Cc3ccccc3)c3cc([N+](=O)[O-])ccc23)C(F)(F)F)CC1
• InChI: InChI=1S/C24H26F3N5O4/c1-28-22(33)30-11-9-29(10-12-30)16-23(34,24(25,26)27)20-15-31(14-17-5-3-2-4-6-17)21-13-18(32(35)36)7-8-19(20)21/h2-8,13,15,34H,9-12,14,16H2,1H3,(H,28,33)
• InChIKey: JPUCEBBRHQQFAV-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 103.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.50
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylpiperazine-1-carboxamide?

The IUPAC name of 4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylpiperazine-1-carboxamide (CID 59417830) is 4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylpiperazine-1-carboxamide?

The canonical SMILES for 4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylpiperazine-1-carboxamide is CNC(=O)N1CCN(CC(O)(c2cn(Cc3ccccc3)c3cc([N+](=O)[O-])ccc23)C(F)(F)F)CC1.

What is the InChIKey of 4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylpiperazine-1-carboxamide?

The InChIKey is JPUCEBBRHQQFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O4/c1-28-22(33)30-11-9-29(10-12-30)16-23(34,24(25,26)27)20-15-31(14-17-5-3-2-4-6-17)21-13-18(32(35)36)7-8-19(20)21/h2-8,13,15,34H,9-12,14,16H2,1H3,(H,28,33).

What are the key properties of 4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylpiperazine-1-carboxamide?

4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylpiperazine-1-carboxamide has a molecular weight of 505.50 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylpiperazine-1-carboxamide is sourced from PubChem (CID 59417830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).