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

C34H38FN7O2 — CID 155796419

About 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 155796419) has the molecular formula C34H38FN7O2 and a molecular weight of 595.72 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-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
• PubChem CID: 155796419
• Molecular Formula: C34H38FN7O2
• Molecular Weight: 595.72 g/mol
• Exact Mass: 595.31
• IUPAC Name: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
• SMILES: COc1nc2ccccc2cc1-c1cnc(C2CN(C3CCN(C)CC3)CCN2C(=O)Cc2c(C)[nH]c3ccc(F)cc23)[nH]1
• InChI: InChI=1S/C34H38FN7O2/c1-21-25(26-17-23(35)8-9-29(26)37-21)18-32(43)42-15-14-41(24-10-12-40(2)13-11-24)20-31(42)33-36-19-30(38-33)27-16-22-6-4-5-7-28(22)39-34(27)44-3/h4-9,16-17,19,24,31,37H,10-15,18,20H2,1-3H3,(H,36,38)
• InChIKey: PIMMHUYZJMVODI-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 93.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.72
LogP ≤ 5	5.08
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-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone (CID 155796419) is 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone is COc1nc2ccccc2cc1-c1cnc(C2CN(C3CCN(C)CC3)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-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone?

The InChIKey is PIMMHUYZJMVODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN7O2/c1-21-25(26-17-23(35)8-9-29(26)37-21)18-32(43)42-15-14-41(24-10-12-40(2)13-11-24)20-31(42)33-36-19-30(38-33)27-16-22-6-4-5-7-28(22)39-34(27)44-3/h4-9,16-17,19,24,31,37H,10-15,18,20H2,1-3H3,(H,36,38).

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-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 595.72 g/mol, XLogP of 5.08, 6 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-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 155796419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).