2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(2-methoxyanilino)propan-2-ol

C25H22F3N3O4 — CID 59418100

About 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(2-methoxyanilino)propan-2-ol

2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(2-methoxyanilino)propan-2-ol (PubChem CID 59418100) has the molecular formula C25H22F3N3O4 and a molecular weight of 485.46 g/mol. Its IUPAC name is 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(2-methoxyanilino)propan-2-ol.

Molecular Properties

• Compound Name: 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(2-methoxyanilino)propan-2-ol
• PubChem CID: 59418100
• Molecular Formula: C25H22F3N3O4
• Molecular Weight: 485.46 g/mol
• Exact Mass: 485.16
• IUPAC Name: 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(2-methoxyanilino)propan-2-ol
• SMILES: COc1ccccc1NCC(O)(c1cn(Cc2ccccc2)c2cc([N+](=O)[O-])ccc12)C(F)(F)F
• InChI: InChI=1S/C25H22F3N3O4/c1-35-23-10-6-5-9-21(23)29-16-24(32,25(26,27)28)20-15-30(14-17-7-3-2-4-8-17)22-13-18(31(33)34)11-12-19(20)22/h2-13,15,29,32H,14,16H2,1H3
• InChIKey: XMGGFZVZHKIKNT-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 89.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.46
LogP ≤ 5	5.47
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 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(2-methoxyanilino)propan-2-ol?

The IUPAC name of 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(2-methoxyanilino)propan-2-ol (CID 59418100) is 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(2-methoxyanilino)propan-2-ol.

What is the SMILES notation for 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(2-methoxyanilino)propan-2-ol?

The canonical SMILES for 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(2-methoxyanilino)propan-2-ol is COc1ccccc1NCC(O)(c1cn(Cc2ccccc2)c2cc([N+](=O)[O-])ccc12)C(F)(F)F.

What is the InChIKey of 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(2-methoxyanilino)propan-2-ol?

The InChIKey is XMGGFZVZHKIKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O4/c1-35-23-10-6-5-9-21(23)29-16-24(32,25(26,27)28)20-15-30(14-17-7-3-2-4-8-17)22-13-18(31(33)34)11-12-19(20)22/h2-13,15,29,32H,14,16H2,1H3.

What are the key properties of 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(2-methoxyanilino)propan-2-ol?

2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(2-methoxyanilino)propan-2-ol has a molecular weight of 485.46 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(2-methoxyanilino)propan-2-ol is sourced from PubChem (CID 59418100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).