2,2,2-trichloro-1-[4-[5-[3-[2-(dimethylamino)ethyl]-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone

C25H28Cl3FN4O4S — CID 141378695

About 2,2,2-trichloro-1-[4-[5-[3-[2-(dimethylamino)ethyl]-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone

2,2,2-trichloro-1-[4-[5-[3-[2-(dimethylamino)ethyl]-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone (PubChem CID 141378695) has the molecular formula C25H28Cl3FN4O4S and a molecular weight of 605.95 g/mol. Its IUPAC name is 2,2,2-trichloro-1-[4-[5-[3-[2-(dimethylamino)ethyl]-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2,2,2-trichloro-1-[4-[5-[3-[2-(dimethylamino)ethyl]-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone
• PubChem CID: 141378695
• Molecular Formula: C25H28Cl3FN4O4S
• Molecular Weight: 605.95 g/mol
• Exact Mass: 604.09
• IUPAC Name: 2,2,2-trichloro-1-[4-[5-[3-[2-(dimethylamino)ethyl]-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone
• SMILES: COc1ccc(S(=O)(=O)n2cc(CCN(C)C)c3cc(F)ccc32)cc1N1CCN(C(=O)C(Cl)(Cl)Cl)CC1
• InChI: InChI=1S/C25H28Cl3FN4O4S/c1-30(2)9-8-17-16-33(21-6-4-18(29)14-20(17)21)38(35,36)19-5-7-23(37-3)22(15-19)31-10-12-32(13-11-31)24(34)25(26,27)28/h4-7,14-16H,8-13H2,1-3H3
• InChIKey: SBWRWBJFHZYHED-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 75.09 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.95
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-[4-[5-[3-[2-(dimethylamino)ethyl]-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone?

The IUPAC name of 2,2,2-trichloro-1-[4-[5-[3-[2-(dimethylamino)ethyl]-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone (CID 141378695) is 2,2,2-trichloro-1-[4-[5-[3-[2-(dimethylamino)ethyl]-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2,2,2-trichloro-1-[4-[5-[3-[2-(dimethylamino)ethyl]-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2,2,2-trichloro-1-[4-[5-[3-[2-(dimethylamino)ethyl]-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone is COc1ccc(S(=O)(=O)n2cc(CCN(C)C)c3cc(F)ccc32)cc1N1CCN(C(=O)C(Cl)(Cl)Cl)CC1.

What is the InChIKey of 2,2,2-trichloro-1-[4-[5-[3-[2-(dimethylamino)ethyl]-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone?

The InChIKey is SBWRWBJFHZYHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl3FN4O4S/c1-30(2)9-8-17-16-33(21-6-4-18(29)14-20(17)21)38(35,36)19-5-7-23(37-3)22(15-19)31-10-12-32(13-11-31)24(34)25(26,27)28/h4-7,14-16H,8-13H2,1-3H3.

What are the key properties of 2,2,2-trichloro-1-[4-[5-[3-[2-(dimethylamino)ethyl]-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone?

2,2,2-trichloro-1-[4-[5-[3-[2-(dimethylamino)ethyl]-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone has a molecular weight of 605.95 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloro-1-[4-[5-[3-[2-(dimethylamino)ethyl]-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 141378695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).