1''-benzyl-5''-((e)-benzylidene)-5'-(4-fluorophenyl)-4'-phenyldispiro[indene-2,2'-pyrrolidine-3',3''-piperidine]-1,3,4''-trione

C42H33FN2O3 — CID 139267676

About 1''-benzyl-5''-((e)-benzylidene)-5'-(4-fluorophenyl)-4'-phenyldispiro[indene-2,2'-pyrrolidine-3',3''-piperidine]-1,3,4''-trione

1''-benzyl-5''-((e)-benzylidene)-5'-(4-fluorophenyl)-4'-phenyldispiro[indene-2,2'-pyrrolidine-3',3''-piperidine]-1,3,4''-trione (PubChem CID 139267676) has the molecular formula C42H33FN2O3 and a molecular weight of 632.74 g/mol.

Molecular Properties

• Compound Name: 1''-benzyl-5''-((e)-benzylidene)-5'-(4-fluorophenyl)-4'-phenyldispiro[indene-2,2'-pyrrolidine-3',3''-piperidine]-1,3,4''-trione
• PubChem CID: 139267676
• Molecular Formula: C42H33FN2O3
• Molecular Weight: 632.74 g/mol
• Exact Mass: 632.25
• IUPAC Name: —
• SMILES: O=C1c2ccccc2C(=O)C12NC(c1ccc(F)cc1)C(c1ccccc1)C21CN(Cc2ccccc2)C/C(=C\c2ccccc2)C1=O
• InChI: InChI=1S/C42H33FN2O3/c43-33-22-20-31(21-23-33)37-36(30-16-8-3-9-17-30)41(42(44-37)39(47)34-18-10-11-19-35(34)40(42)48)27-45(25-29-14-6-2-7-15-29)26-32(38(41)46)24-28-12-4-1-5-13-28/h1-24,36-37,44H,25-27H2/b32-24+
• InChIKey: KUASTEUNZJZQNS-FEZSWGLMSA-N
• XLogP: 7.23
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.74
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1''-benzyl-5''-((e)-benzylidene)-5'-(4-fluorophenyl)-4'-phenyldispiro[indene-2,2'-pyrrolidine-3',3''-piperidine]-1,3,4''-trione?

The IUPAC name of 1''-benzyl-5''-((e)-benzylidene)-5'-(4-fluorophenyl)-4'-phenyldispiro[indene-2,2'-pyrrolidine-3',3''-piperidine]-1,3,4''-trione (CID 139267676) is not available.

What is the SMILES notation for 1''-benzyl-5''-((e)-benzylidene)-5'-(4-fluorophenyl)-4'-phenyldispiro[indene-2,2'-pyrrolidine-3',3''-piperidine]-1,3,4''-trione?

The canonical SMILES for 1''-benzyl-5''-((e)-benzylidene)-5'-(4-fluorophenyl)-4'-phenyldispiro[indene-2,2'-pyrrolidine-3',3''-piperidine]-1,3,4''-trione is O=C1c2ccccc2C(=O)C12NC(c1ccc(F)cc1)C(c1ccccc1)C21CN(Cc2ccccc2)C/C(=C\c2ccccc2)C1=O.

What is the InChIKey of 1''-benzyl-5''-((e)-benzylidene)-5'-(4-fluorophenyl)-4'-phenyldispiro[indene-2,2'-pyrrolidine-3',3''-piperidine]-1,3,4''-trione?

The InChIKey is KUASTEUNZJZQNS-FEZSWGLMSA-N. The full InChI is InChI=1S/C42H33FN2O3/c43-33-22-20-31(21-23-33)37-36(30-16-8-3-9-17-30)41(42(44-37)39(47)34-18-10-11-19-35(34)40(42)48)27-45(25-29-14-6-2-7-15-29)26-32(38(41)46)24-28-12-4-1-5-13-28/h1-24,36-37,44H,25-27H2/b32-24+.

What are the key properties of 1''-benzyl-5''-((e)-benzylidene)-5'-(4-fluorophenyl)-4'-phenyldispiro[indene-2,2'-pyrrolidine-3',3''-piperidine]-1,3,4''-trione?

1''-benzyl-5''-((e)-benzylidene)-5'-(4-fluorophenyl)-4'-phenyldispiro[indene-2,2'-pyrrolidine-3',3''-piperidine]-1,3,4''-trione has a molecular weight of 632.74 g/mol, XLogP of 7.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1''-benzyl-5''-((e)-benzylidene)-5'-(4-fluorophenyl)-4'-phenyldispiro[indene-2,2'-pyrrolidine-3',3''-piperidine]-1,3,4''-trione is sourced from PubChem (CID 139267676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).