2-(1-benzyl-6-nitroindol-3-yl)-3-(4-benzylpiperidin-1-yl)-1,1,1-trifluoropropan-2-ol

C60H60F6N6O6 — CID 162078300

About 2-(1-benzyl-6-nitroindol-3-yl)-3-(4-benzylpiperidin-1-yl)-1,1,1-trifluoropropan-2-ol

2-(1-benzyl-6-nitroindol-3-yl)-3-(4-benzylpiperidin-1-yl)-1,1,1-trifluoropropan-2-ol (PubChem CID 162078300) has the molecular formula C60H60F6N6O6 and a molecular weight of 1075.16 g/mol. Its IUPAC name is 2-(1-benzyl-6-nitroindol-3-yl)-3-(4-benzylpiperidin-1-yl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: 2-(1-benzyl-6-nitroindol-3-yl)-3-(4-benzylpiperidin-1-yl)-1,1,1-trifluoropropan-2-ol
• PubChem CID: 162078300
• Molecular Formula: C60H60F6N6O6
• Molecular Weight: 1075.16 g/mol
• Exact Mass: 1074.45
• IUPAC Name: 2-(1-benzyl-6-nitroindol-3-yl)-3-(4-benzylpiperidin-1-yl)-1,1,1-trifluoropropan-2-ol
• SMILES: O=[N+]([O-])c1ccc2c(C(O)(CN3CCC(Cc4ccccc4)CC3)C(F)(F)F)cn(Cc3ccccc3)c2c1.O=[N+]([O-])c1ccc2c(C(O)(CN3CCC(Cc4ccccc4)CC3)C(F)(F)F)cn(Cc3ccccc3)c2c1
• InChI: InChI=1S/2C30H30F3N3O3/c2*31-30(32,33)29(37,21-34-15-13-23(14-16-34)17-22-7-3-1-4-8-22)27-20-35(19-24-9-5-2-6-10-24)28-18-25(36(38)39)11-12-26(27)28/h2*1-12,18,20,23,37H,13-17,19,21H2
• InChIKey: ZBZQBRCWULLEAH-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 143.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.16
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 2-(1-benzyl-6-nitroindol-3-yl)-3-(4-benzylpiperidin-1-yl)-1,1,1-trifluoropropan-2-ol?

The IUPAC name of 2-(1-benzyl-6-nitroindol-3-yl)-3-(4-benzylpiperidin-1-yl)-1,1,1-trifluoropropan-2-ol (CID 162078300) is 2-(1-benzyl-6-nitroindol-3-yl)-3-(4-benzylpiperidin-1-yl)-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for 2-(1-benzyl-6-nitroindol-3-yl)-3-(4-benzylpiperidin-1-yl)-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for 2-(1-benzyl-6-nitroindol-3-yl)-3-(4-benzylpiperidin-1-yl)-1,1,1-trifluoropropan-2-ol is O=[N+]([O-])c1ccc2c(C(O)(CN3CCC(Cc4ccccc4)CC3)C(F)(F)F)cn(Cc3ccccc3)c2c1.O=[N+]([O-])c1ccc2c(C(O)(CN3CCC(Cc4ccccc4)CC3)C(F)(F)F)cn(Cc3ccccc3)c2c1.

What is the InChIKey of 2-(1-benzyl-6-nitroindol-3-yl)-3-(4-benzylpiperidin-1-yl)-1,1,1-trifluoropropan-2-ol?

The InChIKey is ZBZQBRCWULLEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H30F3N3O3/c2*31-30(32,33)29(37,21-34-15-13-23(14-16-34)17-22-7-3-1-4-8-22)27-20-35(19-24-9-5-2-6-10-24)28-18-25(36(38)39)11-12-26(27)28/h2*1-12,18,20,23,37H,13-17,19,21H2.

What are the key properties of 2-(1-benzyl-6-nitroindol-3-yl)-3-(4-benzylpiperidin-1-yl)-1,1,1-trifluoropropan-2-ol?

2-(1-benzyl-6-nitroindol-3-yl)-3-(4-benzylpiperidin-1-yl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 1075.16 g/mol, XLogP of 12.60, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzyl-6-nitroindol-3-yl)-3-(4-benzylpiperidin-1-yl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 162078300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).