3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one

C23H24ClFN2O — CID 54758392

About 3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one

3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one (PubChem CID 54758392) has the molecular formula C23H24ClFN2O and a molecular weight of 398.91 g/mol. Its IUPAC name is 3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one.

Molecular Properties

• Compound Name: 3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one
• PubChem CID: 54758392
• Molecular Formula: C23H24ClFN2O
• Molecular Weight: 398.91 g/mol
• Exact Mass: 398.16
• IUPAC Name: 3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one
• SMILES: O=C1Nc2cc(F)ccc2C1CCCCN1CC=C(c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C23H24ClFN2O/c24-18-5-3-4-17(14-18)16-9-12-27(13-10-16)11-2-1-6-21-20-8-7-19(25)15-22(20)26-23(21)28/h3-5,7-9,14-15,21H,1-2,6,10-13H2,(H,26,28)
• InChIKey: JDYRJCZVCMKOOT-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.91
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one?

The IUPAC name of 3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one (CID 54758392) is 3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one.

What is the SMILES notation for 3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one?

The canonical SMILES for 3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one is O=C1Nc2cc(F)ccc2C1CCCCN1CC=C(c2cccc(Cl)c2)CC1.

What is the InChIKey of 3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one?

The InChIKey is JDYRJCZVCMKOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O/c24-18-5-3-4-17(14-18)16-9-12-27(13-10-16)11-2-1-6-21-20-8-7-19(25)15-22(20)26-23(21)28/h3-5,7-9,14-15,21H,1-2,6,10-13H2,(H,26,28).

What are the key properties of 3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one?

3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one has a molecular weight of 398.91 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one is sourced from PubChem (CID 54758392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).