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

C33H31FN8O2 — CID 135151460

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

2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(pyrazin-2-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 135151460) has the molecular formula C33H31FN8O2 and a molecular weight of 590.66 g/mol. Its IUPAC name is 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(pyrazin-2-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(pyrazin-2-ylmethyl)piperazin-1-yl]ethanone
• PubChem CID: 135151460
• Molecular Formula: C33H31FN8O2
• Molecular Weight: 590.66 g/mol
• Exact Mass: 590.26
• IUPAC Name: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(pyrazin-2-ylmethyl)piperazin-1-yl]ethanone
• SMILES: COc1nc2ccccc2cc1-c1cnc(C2CN(Cc3cnccn3)CCN2C(=O)Cc2c(C)[nH]c3ccc(F)cc23)[nH]1
• InChI: InChI=1S/C33H31FN8O2/c1-20-24(25-14-22(34)7-8-28(25)38-20)15-31(43)42-12-11-41(18-23-16-35-9-10-36-23)19-30(42)32-37-17-29(39-32)26-13-21-5-3-4-6-27(21)40-33(26)44-2/h3-10,13-14,16-17,30,38H,11-12,15,18-19H2,1-2H3,(H,37,39)
• InChIKey: SMIZQGJIYPAJED-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 115.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.66
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(pyrazin-2-ylmethyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(pyrazin-2-ylmethyl)piperazin-1-yl]ethanone (CID 135151460) is 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(pyrazin-2-ylmethyl)piperazin-1-yl]ethanone.

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

The canonical SMILES for 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(pyrazin-2-ylmethyl)piperazin-1-yl]ethanone is COc1nc2ccccc2cc1-c1cnc(C2CN(Cc3cnccn3)CCN2C(=O)Cc2c(C)[nH]c3ccc(F)cc23)[nH]1.

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

The InChIKey is SMIZQGJIYPAJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN8O2/c1-20-24(25-14-22(34)7-8-28(25)38-20)15-31(43)42-12-11-41(18-23-16-35-9-10-36-23)19-30(42)32-37-17-29(39-32)26-13-21-5-3-4-6-27(21)40-33(26)44-2/h3-10,13-14,16-17,30,38H,11-12,15,18-19H2,1-2H3,(H,37,39).

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

2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(pyrazin-2-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 590.66 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(pyrazin-2-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 135151460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).