benzyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate

C36H33FN6O4 — CID 155796426

About benzyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate

benzyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate (PubChem CID 155796426) has the molecular formula C36H33FN6O4 and a molecular weight of 632.70 g/mol. Its IUPAC name is benzyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate
• PubChem CID: 155796426
• Molecular Formula: C36H33FN6O4
• Molecular Weight: 632.70 g/mol
• Exact Mass: 632.25
• IUPAC Name: benzyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate
• SMILES: COc1nc2ccccc2cc1-c1cnc(C2CN(C(=O)OCc3ccccc3)CCN2C(=O)Cc2c(C)[nH]c3ccc(F)cc23)[nH]1
• InChI: InChI=1S/C36H33FN6O4/c1-22-26(27-17-25(37)12-13-30(27)39-22)18-33(44)43-15-14-42(36(45)47-21-23-8-4-3-5-9-23)20-32(43)34-38-19-31(40-34)28-16-24-10-6-7-11-29(24)41-35(28)46-2/h3-13,16-17,19,32,39H,14-15,18,20-21H2,1-2H3,(H,38,40)
• InChIKey: WKPSQZHVEXCMBS-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.70
LogP ≤ 5	6.33
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 benzyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate (CID 155796426) is benzyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate is COc1nc2ccccc2cc1-c1cnc(C2CN(C(=O)OCc3ccccc3)CCN2C(=O)Cc2c(C)[nH]c3ccc(F)cc23)[nH]1.

What is the InChIKey of benzyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate?

The InChIKey is WKPSQZHVEXCMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN6O4/c1-22-26(27-17-25(37)12-13-30(27)39-22)18-33(44)43-15-14-42(36(45)47-21-23-8-4-3-5-9-23)20-32(43)34-38-19-31(40-34)28-16-24-10-6-7-11-29(24)41-35(28)46-2/h3-13,16-17,19,32,39H,14-15,18,20-21H2,1-2H3,(H,38,40).

What are the key properties of benzyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate?

benzyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate has a molecular weight of 632.70 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155796426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).