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

C34H32FN7O2 — CID 155796208

About 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(pyridin-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-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 155796208) has the molecular formula C34H32FN7O2 and a molecular weight of 589.68 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-(pyridin-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-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
• PubChem CID: 155796208
• Molecular Formula: C34H32FN7O2
• Molecular Weight: 589.68 g/mol
• Exact Mass: 589.26
• IUPAC Name: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
• SMILES: COc1nc2ccccc2cc1-c1cnc(C2CN(Cc3cccnc3)CCN2C(=O)Cc2c(C)[nH]c3ccc(F)cc23)[nH]1
• InChI: InChI=1S/C34H32FN7O2/c1-21-25(26-15-24(35)9-10-29(26)38-21)16-32(43)42-13-12-41(19-22-6-5-11-36-17-22)20-31(42)33-37-18-30(39-33)27-14-23-7-3-4-8-28(23)40-34(27)44-2/h3-11,14-15,17-18,31,38H,12-13,16,19-20H2,1-2H3,(H,37,39)
• InChIKey: MZBKUONMHSNZTL-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 103.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.68
LogP ≤ 5	5.59
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-(pyridin-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-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone (CID 155796208) is 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(pyridin-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-(pyridin-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-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone is COc1nc2ccccc2cc1-c1cnc(C2CN(Cc3cccnc3)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-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone?

The InChIKey is MZBKUONMHSNZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN7O2/c1-21-25(26-15-24(35)9-10-29(26)38-21)16-32(43)42-13-12-41(19-22-6-5-11-36-17-22)20-31(42)33-37-18-30(39-33)27-14-23-7-3-4-8-28(23)40-34(27)44-2/h3-11,14-15,17-18,31,38H,12-13,16,19-20H2,1-2H3,(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-(pyridin-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-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 589.68 g/mol, XLogP of 5.59, 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-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 155796208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).