1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]ethanone

C27H27N3O5S — CID 30558994

About 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]ethanone

1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]ethanone (PubChem CID 30558994) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]ethanone
• PubChem CID: 30558994
• Molecular Formula: C27H27N3O5S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.17
• IUPAC Name: 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]ethanone
• SMILES: Cc1ccccc1CS(=O)(=O)c1cn(CC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc12
• InChI: InChI=1S/C27H27N3O5S/c1-20-7-2-3-8-21(20)19-36(33,34)25-17-30(23-10-5-4-9-22(23)25)18-26(31)28-12-14-29(15-13-28)27(32)24-11-6-16-35-24/h2-11,16-17H,12-15,18-19H2,1H3
• InChIKey: FDQBZLLADWAPNE-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 92.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]ethanone?

The IUPAC name of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]ethanone (CID 30558994) is 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]ethanone.

What is the SMILES notation for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]ethanone?

The canonical SMILES for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]ethanone is Cc1ccccc1CS(=O)(=O)c1cn(CC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc12.

What is the InChIKey of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]ethanone?

The InChIKey is FDQBZLLADWAPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-20-7-2-3-8-21(20)19-36(33,34)25-17-30(23-10-5-4-9-22(23)25)18-26(31)28-12-14-29(15-13-28)27(32)24-11-6-16-35-24/h2-11,16-17H,12-15,18-19H2,1H3.

What are the key properties of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]ethanone?

1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]ethanone has a molecular weight of 505.60 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]ethanone is sourced from PubChem (CID 30558994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).