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

C32H30FN7O2S — CID 135151438

About 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-thiazol-2-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-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 135151438) has the molecular formula C32H30FN7O2S and a molecular weight of 595.70 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-(1,3-thiazol-2-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-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]ethanone
• PubChem CID: 135151438
• Molecular Formula: C32H30FN7O2S
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.22
• IUPAC Name: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]ethanone
• SMILES: COc1nc2ccccc2cc1-c1cnc(C2CN(Cc3nccs3)CCN2C(=O)Cc2c(C)[nH]c3ccc(F)cc23)[nH]1
• InChI: InChI=1S/C32H30FN7O2S/c1-19-22(23-14-21(33)7-8-26(23)36-19)15-30(41)40-11-10-39(18-29-34-9-12-43-29)17-28(40)31-35-16-27(37-31)24-13-20-5-3-4-6-25(20)38-32(24)42-2/h3-9,12-14,16,28,36H,10-11,15,17-18H2,1-2H3,(H,35,37)
• InChIKey: RQVXPXZMLWIKNL-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 103.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(1,3-thiazol-2-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-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]ethanone (CID 135151438) is 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-thiazol-2-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-(1,3-thiazol-2-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-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]ethanone is COc1nc2ccccc2cc1-c1cnc(C2CN(Cc3nccs3)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-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]ethanone?

The InChIKey is RQVXPXZMLWIKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN7O2S/c1-19-22(23-14-21(33)7-8-26(23)36-19)15-30(41)40-11-10-39(18-29-34-9-12-43-29)17-28(40)31-35-16-27(37-31)24-13-20-5-3-4-6-25(20)38-32(24)42-2/h3-9,12-14,16,28,36H,10-11,15,17-18H2,1-2H3,(H,35,37).

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-(1,3-thiazol-2-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-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 595.70 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 135151438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).