1-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;1-benzyl-6-nitro-3-(3,3,3-trifluoro-1-phenylprop-1-en-2-yl)indole

C41H28F6N4O5 — CID 161203408

About 1-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;1-benzyl-6-nitro-3-(3,3,3-trifluoro-1-phenylprop-1-en-2-yl)indole

1-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;1-benzyl-6-nitro-3-(3,3,3-trifluoro-1-phenylprop-1-en-2-yl)indole (PubChem CID 161203408) has the molecular formula C41H28F6N4O5 and a molecular weight of 770.69 g/mol. Its IUPAC name is 1-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;1-benzyl-6-nitro-3-(3,3,3-trifluoro-1-phenylprop-1-en-2-yl)indole.

Molecular Properties

• Compound Name: 1-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;1-benzyl-6-nitro-3-(3,3,3-trifluoro-1-phenylprop-1-en-2-yl)indole
• PubChem CID: 161203408
• Molecular Formula: C41H28F6N4O5
• Molecular Weight: 770.69 g/mol
• Exact Mass: 770.20
• IUPAC Name: 1-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;1-benzyl-6-nitro-3-(3,3,3-trifluoro-1-phenylprop-1-en-2-yl)indole
• SMILES: O=C(c1cn(Cc2ccccc2)c2cc([N+](=O)[O-])ccc12)C(F)(F)F.O=[N+]([O-])c1ccc2c(C(=Cc3ccccc3)C(F)(F)F)cn(Cc3ccccc3)c2c1
• InChI: InChI=1S/C24H17F3N2O2.C17H11F3N2O3/c25-24(26,27)22(13-17-7-3-1-4-8-17)21-16-28(15-18-9-5-2-6-10-18)23-14-19(29(30)31)11-12-20(21)23;18-17(19,20)16(23)14-10-21(9-11-4-2-1-3-5-11)15-8-12(22(24)25)6-7-13(14)15/h1-14,16H,15H2;1-8,10H,9H2
• InChIKey: UVHAZDARFILDKO-UHFFFAOYSA-N
• XLogP: 11.04
• TPSA: 113.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.69
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;1-benzyl-6-nitro-3-(3,3,3-trifluoro-1-phenylprop-1-en-2-yl)indole?

The IUPAC name of 1-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;1-benzyl-6-nitro-3-(3,3,3-trifluoro-1-phenylprop-1-en-2-yl)indole (CID 161203408) is 1-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;1-benzyl-6-nitro-3-(3,3,3-trifluoro-1-phenylprop-1-en-2-yl)indole.

What is the SMILES notation for 1-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;1-benzyl-6-nitro-3-(3,3,3-trifluoro-1-phenylprop-1-en-2-yl)indole?

The canonical SMILES for 1-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;1-benzyl-6-nitro-3-(3,3,3-trifluoro-1-phenylprop-1-en-2-yl)indole is O=C(c1cn(Cc2ccccc2)c2cc([N+](=O)[O-])ccc12)C(F)(F)F.O=[N+]([O-])c1ccc2c(C(=Cc3ccccc3)C(F)(F)F)cn(Cc3ccccc3)c2c1.

What is the InChIKey of 1-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;1-benzyl-6-nitro-3-(3,3,3-trifluoro-1-phenylprop-1-en-2-yl)indole?

The InChIKey is UVHAZDARFILDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O2.C17H11F3N2O3/c25-24(26,27)22(13-17-7-3-1-4-8-17)21-16-28(15-18-9-5-2-6-10-18)23-14-19(29(30)31)11-12-20(21)23;18-17(19,20)16(23)14-10-21(9-11-4-2-1-3-5-11)15-8-12(22(24)25)6-7-13(14)15/h1-14,16H,15H2;1-8,10H,9H2.

What are the key properties of 1-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;1-benzyl-6-nitro-3-(3,3,3-trifluoro-1-phenylprop-1-en-2-yl)indole?

1-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;1-benzyl-6-nitro-3-(3,3,3-trifluoro-1-phenylprop-1-en-2-yl)indole has a molecular weight of 770.69 g/mol, XLogP of 11.04, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;1-benzyl-6-nitro-3-(3,3,3-trifluoro-1-phenylprop-1-en-2-yl)indole is sourced from PubChem (CID 161203408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).