3-[2-[2-(3,5-difluorophenyl)-1-[(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)methoxyamino]ethyl]-3-pyridinyl]benzaldehyde

C29H22F3N3O3 — CID 144505055

About 3-[2-[2-(3,5-difluorophenyl)-1-[(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)methoxyamino]ethyl]-3-pyridinyl]benzaldehyde

3-[2-[2-(3,5-difluorophenyl)-1-[(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)methoxyamino]ethyl]-3-pyridinyl]benzaldehyde (PubChem CID 144505055) has the molecular formula C29H22F3N3O3 and a molecular weight of 517.51 g/mol. Its IUPAC name is 3-[2-[2-(3,5-difluorophenyl)-1-[(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)methoxyamino]ethyl]-3-pyridinyl]benzaldehyde.

Molecular Properties

• Compound Name: 3-[2-[2-(3,5-difluorophenyl)-1-[(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)methoxyamino]ethyl]-3-pyridinyl]benzaldehyde
• PubChem CID: 144505055
• Molecular Formula: C29H22F3N3O3
• Molecular Weight: 517.51 g/mol
• Exact Mass: 517.16
• IUPAC Name: 3-[2-[2-(3,5-difluorophenyl)-1-[(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)methoxyamino]ethyl]-3-pyridinyl]benzaldehyde
• SMILES: O=Cc1cccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NOCC2C(=O)Nc3ccc(F)cc32)c1
• InChI: InChI=1S/C29H22F3N3O3/c30-20-6-7-26-24(14-20)25(29(37)34-26)16-38-35-27(12-18-10-21(31)13-22(32)11-18)28-23(5-2-8-33-28)19-4-1-3-17(9-19)15-36/h1-11,13-15,25,27,35H,12,16H2,(H,34,37)
• InChIKey: LQYRQLDHVFFUGB-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3,5-difluorophenyl)-1-[(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)methoxyamino]ethyl]-3-pyridinyl]benzaldehyde?

The IUPAC name of 3-[2-[2-(3,5-difluorophenyl)-1-[(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)methoxyamino]ethyl]-3-pyridinyl]benzaldehyde (CID 144505055) is 3-[2-[2-(3,5-difluorophenyl)-1-[(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)methoxyamino]ethyl]-3-pyridinyl]benzaldehyde.

What is the SMILES notation for 3-[2-[2-(3,5-difluorophenyl)-1-[(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)methoxyamino]ethyl]-3-pyridinyl]benzaldehyde?

The canonical SMILES for 3-[2-[2-(3,5-difluorophenyl)-1-[(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)methoxyamino]ethyl]-3-pyridinyl]benzaldehyde is O=Cc1cccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NOCC2C(=O)Nc3ccc(F)cc32)c1.

What is the InChIKey of 3-[2-[2-(3,5-difluorophenyl)-1-[(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)methoxyamino]ethyl]-3-pyridinyl]benzaldehyde?

The InChIKey is LQYRQLDHVFFUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N3O3/c30-20-6-7-26-24(14-20)25(29(37)34-26)16-38-35-27(12-18-10-21(31)13-22(32)11-18)28-23(5-2-8-33-28)19-4-1-3-17(9-19)15-36/h1-11,13-15,25,27,35H,12,16H2,(H,34,37).

What are the key properties of 3-[2-[2-(3,5-difluorophenyl)-1-[(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)methoxyamino]ethyl]-3-pyridinyl]benzaldehyde?

3-[2-[2-(3,5-difluorophenyl)-1-[(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)methoxyamino]ethyl]-3-pyridinyl]benzaldehyde has a molecular weight of 517.51 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(3,5-difluorophenyl)-1-[(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)methoxyamino]ethyl]-3-pyridinyl]benzaldehyde is sourced from PubChem (CID 144505055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).