[5-methyl-1-(3-pyridin-4-ylimidazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)phenyl]methanone

C37H31N5O2 — CID 171684278

About [5-methyl-1-(3-pyridin-4-ylimidazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)phenyl]methanone

[5-methyl-1-(3-pyridin-4-ylimidazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)phenyl]methanone (PubChem CID 171684278) has the molecular formula C37H31N5O2 and a molecular weight of 577.69 g/mol. Its IUPAC name is [5-methyl-1-(3-pyridin-4-ylimidazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)phenyl]methanone.

Molecular Properties

• Compound Name: [5-methyl-1-(3-pyridin-4-ylimidazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)phenyl]methanone
• PubChem CID: 171684278
• Molecular Formula: C37H31N5O2
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.25
• IUPAC Name: [5-methyl-1-(3-pyridin-4-ylimidazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)phenyl]methanone
• SMILES: Cc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)cc3)CC1)CN2C(=O)c1cncn1-c1ccncc1
• InChI: InChI=1S/C37H31N5O2/c1-27-7-14-33-32(23-27)37(25-41(33)36(44)34-24-39-26-42(34)31-15-19-38-20-16-31)17-21-40(22-18-37)35(43)30-12-10-29(11-13-30)9-8-28-5-3-2-4-6-28/h2-7,10-16,19-20,23-24,26H,17-18,21-22,25H2,1H3
• InChIKey: OWGWWGAIJBNZFG-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 71.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-methyl-1-(3-pyridin-4-ylimidazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)phenyl]methanone?

The IUPAC name of [5-methyl-1-(3-pyridin-4-ylimidazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)phenyl]methanone (CID 171684278) is [5-methyl-1-(3-pyridin-4-ylimidazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)phenyl]methanone.

What is the SMILES notation for [5-methyl-1-(3-pyridin-4-ylimidazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)phenyl]methanone?

The canonical SMILES for [5-methyl-1-(3-pyridin-4-ylimidazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)phenyl]methanone is Cc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)cc3)CC1)CN2C(=O)c1cncn1-c1ccncc1.

What is the InChIKey of [5-methyl-1-(3-pyridin-4-ylimidazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)phenyl]methanone?

The InChIKey is OWGWWGAIJBNZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N5O2/c1-27-7-14-33-32(23-27)37(25-41(33)36(44)34-24-39-26-42(34)31-15-19-38-20-16-31)17-21-40(22-18-37)35(43)30-12-10-29(11-13-30)9-8-28-5-3-2-4-6-28/h2-7,10-16,19-20,23-24,26H,17-18,21-22,25H2,1H3.

What are the key properties of [5-methyl-1-(3-pyridin-4-ylimidazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)phenyl]methanone?

[5-methyl-1-(3-pyridin-4-ylimidazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)phenyl]methanone has a molecular weight of 577.69 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-methyl-1-(3-pyridin-4-ylimidazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(2-phenylethynyl)phenyl]methanone is sourced from PubChem (CID 171684278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).