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

C33H35FN6O3 — CID 135151453

About 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-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-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 135151453) has the molecular formula C33H35FN6O3 and a molecular weight of 582.68 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-(oxolan-3-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-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone
• PubChem CID: 135151453
• Molecular Formula: C33H35FN6O3
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.28
• IUPAC Name: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone
• SMILES: COc1nc2ccccc2cc1-c1cnc(C2CN(CC3CCOC3)CCN2C(=O)Cc2c(C)[nH]c3ccc(F)cc23)[nH]1
• InChI: InChI=1S/C33H35FN6O3/c1-20-24(25-14-23(34)7-8-28(25)36-20)15-31(41)40-11-10-39(17-21-9-12-43-19-21)18-30(40)32-35-16-29(37-32)26-13-22-5-3-4-6-27(22)38-33(26)42-2/h3-8,13-14,16,21,30,36H,9-12,15,17-19H2,1-2H3,(H,35,37)
• InChIKey: UYPVBDHFEXAQHO-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 99.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(oxolan-3-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-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone (CID 135151453) is 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-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-(oxolan-3-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-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone is COc1nc2ccccc2cc1-c1cnc(C2CN(CC3CCOC3)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-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone?

The InChIKey is UYPVBDHFEXAQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O3/c1-20-24(25-14-23(34)7-8-28(25)36-20)15-31(41)40-11-10-39(17-21-9-12-43-19-21)18-30(40)32-35-16-29(37-32)26-13-22-5-3-4-6-27(22)38-33(26)42-2/h3-8,13-14,16,21,30,36H,9-12,15,17-19H2,1-2H3,(H,35,37).

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-(oxolan-3-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-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 582.68 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 135151453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).