2-oxo-N-[(E,1S)-3-(2-oxo-1,3-dihydroindol-5-yl)-1-phenylprop-2-enyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide

C30H22F3N3O3 — CID 157110199

About 2-oxo-N-[(E,1S)-3-(2-oxo-1,3-dihydroindol-5-yl)-1-phenylprop-2-enyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide

2-oxo-N-[(E,1S)-3-(2-oxo-1,3-dihydroindol-5-yl)-1-phenylprop-2-enyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 157110199) has the molecular formula C30H22F3N3O3 and a molecular weight of 529.52 g/mol. Its IUPAC name is 2-oxo-N-[(E,1S)-3-(2-oxo-1,3-dihydroindol-5-yl)-1-phenylprop-2-enyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-oxo-N-[(E,1S)-3-(2-oxo-1,3-dihydroindol-5-yl)-1-phenylprop-2-enyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide
• PubChem CID: 157110199
• Molecular Formula: C30H22F3N3O3
• Molecular Weight: 529.52 g/mol
• Exact Mass: 529.16
• IUPAC Name: 2-oxo-N-[(E,1S)-3-(2-oxo-1,3-dihydroindol-5-yl)-1-phenylprop-2-enyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide
• SMILES: O=C1Cc2cc(/C=C/[C@H](NC(=O)c3cccn(Cc4cc(F)c(F)c(F)c4)c3=O)c3ccccc3)ccc2N1
• InChI: InChI=1S/C30H22F3N3O3/c31-23-14-19(15-24(32)28(23)33)17-36-12-4-7-22(30(36)39)29(38)35-25(20-5-2-1-3-6-20)10-8-18-9-11-26-21(13-18)16-27(37)34-26/h1-15,25H,16-17H2,(H,34,37)(H,35,38)/b10-8+/t25-/m0/s1
• InChIKey: AGTKJIJGGINYBB-NRGMSUJUSA-N
• XLogP: 4.99
• TPSA: 80.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[(E,1S)-3-(2-oxo-1,3-dihydroindol-5-yl)-1-phenylprop-2-enyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide?

The IUPAC name of 2-oxo-N-[(E,1S)-3-(2-oxo-1,3-dihydroindol-5-yl)-1-phenylprop-2-enyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide (CID 157110199) is 2-oxo-N-[(E,1S)-3-(2-oxo-1,3-dihydroindol-5-yl)-1-phenylprop-2-enyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-oxo-N-[(E,1S)-3-(2-oxo-1,3-dihydroindol-5-yl)-1-phenylprop-2-enyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide?

The canonical SMILES for 2-oxo-N-[(E,1S)-3-(2-oxo-1,3-dihydroindol-5-yl)-1-phenylprop-2-enyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide is O=C1Cc2cc(/C=C/[C@H](NC(=O)c3cccn(Cc4cc(F)c(F)c(F)c4)c3=O)c3ccccc3)ccc2N1.

What is the InChIKey of 2-oxo-N-[(E,1S)-3-(2-oxo-1,3-dihydroindol-5-yl)-1-phenylprop-2-enyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide?

The InChIKey is AGTKJIJGGINYBB-NRGMSUJUSA-N. The full InChI is InChI=1S/C30H22F3N3O3/c31-23-14-19(15-24(32)28(23)33)17-36-12-4-7-22(30(36)39)29(38)35-25(20-5-2-1-3-6-20)10-8-18-9-11-26-21(13-18)16-27(37)34-26/h1-15,25H,16-17H2,(H,34,37)(H,35,38)/b10-8+/t25-/m0/s1.

What are the key properties of 2-oxo-N-[(E,1S)-3-(2-oxo-1,3-dihydroindol-5-yl)-1-phenylprop-2-enyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide?

2-oxo-N-[(E,1S)-3-(2-oxo-1,3-dihydroindol-5-yl)-1-phenylprop-2-enyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 529.52 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-oxo-N-[(E,1S)-3-(2-oxo-1,3-dihydroindol-5-yl)-1-phenylprop-2-enyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 157110199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).