2-[[5-(4-fluorophenyl)-4-methyl-1-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C32H20FN3O2 — CID 168736354

About 2-[[5-(4-fluorophenyl)-4-methyl-1-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[5-(4-fluorophenyl)-4-methyl-1-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168736354) has the molecular formula C32H20FN3O2 and a molecular weight of 497.53 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-4-methyl-1-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[5-(4-fluorophenyl)-4-methyl-1-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 168736354
• Molecular Formula: C32H20FN3O2
• Molecular Weight: 497.53 g/mol
• Exact Mass: 497.15
• IUPAC Name: 2-[[5-(4-fluorophenyl)-4-methyl-1-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: Cn1c(-c2ccc(F)cc2)cc2c1nc(C=C1C(=O)c3cc4ccccc4cc3C1=O)n2-c1ccccc1
• InChI: InChI=1S/C32H20FN3O2/c1-35-27(19-11-13-22(33)14-12-19)18-28-32(35)34-29(36(28)23-9-3-2-4-10-23)17-26-30(37)24-15-20-7-5-6-8-21(20)16-25(24)31(26)38/h2-18H,1H3
• InChIKey: KUHSRYKVVSEBQG-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 56.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.53
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-4-methyl-1-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[[5-(4-fluorophenyl)-4-methyl-1-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168736354) is 2-[[5-(4-fluorophenyl)-4-methyl-1-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

What is the SMILES notation for 2-[[5-(4-fluorophenyl)-4-methyl-1-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The canonical SMILES for 2-[[5-(4-fluorophenyl)-4-methyl-1-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is Cn1c(-c2ccc(F)cc2)cc2c1nc(C=C1C(=O)c3cc4ccccc4cc3C1=O)n2-c1ccccc1.

What is the InChIKey of 2-[[5-(4-fluorophenyl)-4-methyl-1-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The InChIKey is KUHSRYKVVSEBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20FN3O2/c1-35-27(19-11-13-22(33)14-12-19)18-28-32(35)34-29(36(28)23-9-3-2-4-10-23)17-26-30(37)24-15-20-7-5-6-8-21(20)16-25(24)31(26)38/h2-18H,1H3.

What are the key properties of 2-[[5-(4-fluorophenyl)-4-methyl-1-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

2-[[5-(4-fluorophenyl)-4-methyl-1-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 497.53 g/mol, XLogP of 6.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-fluorophenyl)-4-methyl-1-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168736354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).