2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone

C27H25Cl2N3O3S — CID 43958461

About 2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone

2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone (PubChem CID 43958461) has the molecular formula C27H25Cl2N3O3S and a molecular weight of 542.49 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
• PubChem CID: 43958461
• Molecular Formula: C27H25Cl2N3O3S
• Molecular Weight: 542.49 g/mol
• Exact Mass: 541.10
• IUPAC Name: 2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
• SMILES: O=C(Cn1cc(S(=O)(=O)Cc2ccc(Cl)cc2)c2ccccc21)N1CCN(c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C27H25Cl2N3O3S/c28-21-10-8-20(9-11-21)19-36(34,35)26-17-32(25-7-2-1-6-24(25)26)18-27(33)31-14-12-30(13-15-31)23-5-3-4-22(29)16-23/h1-11,16-17H,12-15,18-19H2
• InChIKey: AGZKKRNSSVBQHR-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 62.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.49
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone (CID 43958461) is 2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone.

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

The canonical SMILES for 2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone is O=C(Cn1cc(S(=O)(=O)Cc2ccc(Cl)cc2)c2ccccc21)N1CCN(c2cccc(Cl)c2)CC1.

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

The InChIKey is AGZKKRNSSVBQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N3O3S/c28-21-10-8-20(9-11-21)19-36(34,35)26-17-32(25-7-2-1-6-24(25)26)18-27(33)31-14-12-30(13-15-31)23-5-3-4-22(29)16-23/h1-11,16-17H,12-15,18-19H2.

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

2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone has a molecular weight of 542.49 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 43958461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).