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

C35H38FN7O3 — CID 155796167

About 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1-methylpiperidine-4-carbonyl)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-methylpiperidine-4-carbonyl)piperazin-1-yl]ethanone (PubChem CID 155796167) has the molecular formula C35H38FN7O3 and a molecular weight of 623.73 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-methylpiperidine-4-carbonyl)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-methylpiperidine-4-carbonyl)piperazin-1-yl]ethanone
• PubChem CID: 155796167
• Molecular Formula: C35H38FN7O3
• Molecular Weight: 623.73 g/mol
• Exact Mass: 623.30
• IUPAC Name: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1-methylpiperidine-4-carbonyl)piperazin-1-yl]ethanone
• SMILES: COc1nc2ccccc2cc1-c1cnc(C2CN(C(=O)C3CCN(C)CC3)CCN2C(=O)Cc2c(C)[nH]c3ccc(F)cc23)[nH]1
• InChI: InChI=1S/C35H38FN7O3/c1-21-25(26-17-24(36)8-9-29(26)38-21)18-32(44)43-15-14-42(35(45)22-10-12-41(2)13-11-22)20-31(43)33-37-19-30(39-33)27-16-23-6-4-5-7-28(23)40-34(27)46-3/h4-9,16-17,19,22,31,38H,10-15,18,20H2,1-3H3,(H,37,39)
• InChIKey: CXQGKUSTUVEROI-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 110.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.73
LogP ≤ 5	4.86
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-methylpiperidine-4-carbonyl)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-methylpiperidine-4-carbonyl)piperazin-1-yl]ethanone (CID 155796167) is 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1-methylpiperidine-4-carbonyl)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-methylpiperidine-4-carbonyl)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-methylpiperidine-4-carbonyl)piperazin-1-yl]ethanone is COc1nc2ccccc2cc1-c1cnc(C2CN(C(=O)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-methylpiperidine-4-carbonyl)piperazin-1-yl]ethanone?

The InChIKey is CXQGKUSTUVEROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN7O3/c1-21-25(26-17-24(36)8-9-29(26)38-21)18-32(44)43-15-14-42(35(45)22-10-12-41(2)13-11-22)20-31(43)33-37-19-30(39-33)27-16-23-6-4-5-7-28(23)40-34(27)46-3/h4-9,16-17,19,22,31,38H,10-15,18,20H2,1-3H3,(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-(1-methylpiperidine-4-carbonyl)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-methylpiperidine-4-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 623.73 g/mol, XLogP of 4.86, 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-methylpiperidine-4-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 155796167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).