1-benzoyl-4-[1-[1-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one

C29H24F2N4O3 — CID 56947954

About 1-benzoyl-4-[1-[1-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one

1-benzoyl-4-[1-[1-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one (PubChem CID 56947954) has the molecular formula C29H24F2N4O3 and a molecular weight of 514.53 g/mol. Its IUPAC name is 1-benzoyl-4-[1-[1-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one.

Molecular Properties

• Compound Name: 1-benzoyl-4-[1-[1-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one
• PubChem CID: 56947954
• Molecular Formula: C29H24F2N4O3
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.18
• IUPAC Name: 1-benzoyl-4-[1-[1-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one
• SMILES: O=C(c1ccc2c(ccn2-c2ccc(F)c(F)c2)c1)N1CC(N2CCN(C(=O)c3ccccc3)C(=O)C2)C1
• InChI: InChI=1S/C29H24F2N4O3/c30-24-8-7-22(15-25(24)31)34-11-10-20-14-21(6-9-26(20)34)28(37)33-16-23(17-33)32-12-13-35(27(36)18-32)29(38)19-4-2-1-3-5-19/h1-11,14-15,23H,12-13,16-18H2
• InChIKey: ZMPRZHZQVPHTFG-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 65.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-4-[1-[1-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one?

The IUPAC name of 1-benzoyl-4-[1-[1-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one (CID 56947954) is 1-benzoyl-4-[1-[1-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one.

What is the SMILES notation for 1-benzoyl-4-[1-[1-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one?

The canonical SMILES for 1-benzoyl-4-[1-[1-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one is O=C(c1ccc2c(ccn2-c2ccc(F)c(F)c2)c1)N1CC(N2CCN(C(=O)c3ccccc3)C(=O)C2)C1.

What is the InChIKey of 1-benzoyl-4-[1-[1-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one?

The InChIKey is ZMPRZHZQVPHTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N4O3/c30-24-8-7-22(15-25(24)31)34-11-10-20-14-21(6-9-26(20)34)28(37)33-16-23(17-33)32-12-13-35(27(36)18-32)29(38)19-4-2-1-3-5-19/h1-11,14-15,23H,12-13,16-18H2.

What are the key properties of 1-benzoyl-4-[1-[1-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one?

1-benzoyl-4-[1-[1-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one has a molecular weight of 514.53 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzoyl-4-[1-[1-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one is sourced from PubChem (CID 56947954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).