2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-[(2-methoxypyrimidin-5-yl)methyl]-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]ethanone

C34H33FN8O3 — CID 155796372

About 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-[(2-methoxypyrimidin-5-yl)methyl]-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]ethanone

2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-[(2-methoxypyrimidin-5-yl)methyl]-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]ethanone (PubChem CID 155796372) has the molecular formula C34H33FN8O3 and a molecular weight of 620.69 g/mol. Its IUPAC name is 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-[(2-methoxypyrimidin-5-yl)methyl]-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-[(2-methoxypyrimidin-5-yl)methyl]-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]ethanone
• PubChem CID: 155796372
• Molecular Formula: C34H33FN8O3
• Molecular Weight: 620.69 g/mol
• Exact Mass: 620.27
• IUPAC Name: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-[(2-methoxypyrimidin-5-yl)methyl]-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]ethanone
• SMILES: COc1ncc(CN2CCN(C(=O)Cc3c(C)[nH]c4ccc(F)cc34)C(c3ncc(-c4cc5ccccc5nc4OC)[nH]3)C2)cn1
• InChI: InChI=1S/C34H33FN8O3/c1-20-24(25-13-23(35)8-9-28(25)39-20)14-31(44)43-11-10-42(18-21-15-37-34(46-3)38-16-21)19-30(43)32-36-17-29(40-32)26-12-22-6-4-5-7-27(22)41-33(26)45-2/h4-9,12-13,15-17,30,39H,10-11,14,18-19H2,1-3H3,(H,36,40)
• InChIKey: UOWRWLRSTRQTLC-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 125.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.69
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-[(2-methoxypyrimidin-5-yl)methyl]-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]ethanone?

The IUPAC name of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-[(2-methoxypyrimidin-5-yl)methyl]-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]ethanone (CID 155796372) is 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-[(2-methoxypyrimidin-5-yl)methyl]-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-[(2-methoxypyrimidin-5-yl)methyl]-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-[(2-methoxypyrimidin-5-yl)methyl]-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]ethanone is COc1ncc(CN2CCN(C(=O)Cc3c(C)[nH]c4ccc(F)cc34)C(c3ncc(-c4cc5ccccc5nc4OC)[nH]3)C2)cn1.

What is the InChIKey of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-[(2-methoxypyrimidin-5-yl)methyl]-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]ethanone?

The InChIKey is UOWRWLRSTRQTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN8O3/c1-20-24(25-13-23(35)8-9-28(25)39-20)14-31(44)43-11-10-42(18-21-15-37-34(46-3)38-16-21)19-30(43)32-36-17-29(40-32)26-12-22-6-4-5-7-27(22)41-33(26)45-2/h4-9,12-13,15-17,30,39H,10-11,14,18-19H2,1-3H3,(H,36,40).

What are the key properties of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-[(2-methoxypyrimidin-5-yl)methyl]-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]ethanone?

2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-[(2-methoxypyrimidin-5-yl)methyl]-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]ethanone has a molecular weight of 620.69 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-[(2-methoxypyrimidin-5-yl)methyl]-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155796372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).