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

C₃₂H₃₃FN₆O₂ — CID 155796362

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

1-[4-(cyclopropylmethyl)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone (PubChem CID 155796362) has the molecular formula C₃₂H₃₃FN₆O₂ and a molecular weight of 552.65 g/mol. Its IUPAC name is 1-[4-(cyclopropylmethyl)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-(cyclopropylmethyl)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
• PubChem CID: 155796362
• Molecular Formula: C₃₂H₃₃FN₆O₂
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.26
• IUPAC Name: 1-[4-(cyclopropylmethyl)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
• SMILES: COc1nc2ccccc2cc1-c1cnc(C2CN(CC3CC3)CCN2C(=O)Cc2c(C)[nH]c3ccc(F)cc23)[nH]1
• InChI: InChI=1S/C32H33FN6O2/c1-19-23(24-14-22(33)9-10-27(24)35-19)15-30(40)39-12-11-38(17-20-7-8-20)18-29(39)31-34-16-28(36-31)25-13-21-5-3-4-6-26(21)37-32(25)41-2/h3-6,9-10,13-14,16,20,29,35H,7-8,11-12,15,17-18H2,1-2H3,(H,34,36)
• InChIKey: KRXNODBZIIWGNB-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 90.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-(cyclopropylmethyl)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone (CID 155796362) is 1-[4-(cyclopropylmethyl)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone.

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

The canonical SMILES for 1-[4-(cyclopropylmethyl)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone is COc1nc2ccccc2cc1-c1cnc(C2CN(CC3CC3)CCN2C(=O)Cc2c(C)[nH]c3ccc(F)cc23)[nH]1.

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

The InChIKey is KRXNODBZIIWGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O2/c1-19-23(24-14-22(33)9-10-27(24)35-19)15-30(40)39-12-11-38(17-20-7-8-20)18-29(39)31-34-16-28(36-31)25-13-21-5-3-4-6-26(21)37-32(25)41-2/h3-6,9-10,13-14,16,20,29,35H,7-8,11-12,15,17-18H2,1-2H3,(H,34,36).

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

1-[4-(cyclopropylmethyl)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone has a molecular weight of 552.65 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(cyclopropylmethyl)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 155796362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155796362 — identifiers, structure, computed properties (public domain)

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