3-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one;hydrochloride

C22H25Cl2F2N3O — CID 69114627

About 3-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one;hydrochloride

3-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one;hydrochloride (PubChem CID 69114627) has the molecular formula C22H25Cl2F2N3O and a molecular weight of 456.36 g/mol. Its IUPAC name is 3-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one;hydrochloride.

Molecular Properties

• Compound Name: 3-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one;hydrochloride
• PubChem CID: 69114627
• Molecular Formula: C22H25Cl2F2N3O
• Molecular Weight: 456.36 g/mol
• Exact Mass: 455.13
• IUPAC Name: 3-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one;hydrochloride
• SMILES: Cl.O=C1Nc2cc(F)ccc2C1CCCCN1CCN(c2ccc(F)c(Cl)c2)CC1
• InChI: InChI=1S/C22H24ClF2N3O.ClH/c23-19-14-16(5-7-20(19)25)28-11-9-27(10-12-28)8-2-1-3-18-17-6-4-15(24)13-21(17)26-22(18)29;/h4-7,13-14,18H,1-3,8-12H2,(H,26,29);1H
• InChIKey: HPRZTMYVCJXRQF-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.36
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one;hydrochloride?

The IUPAC name of 3-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one;hydrochloride (CID 69114627) is 3-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one;hydrochloride.

What is the SMILES notation for 3-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one;hydrochloride?

The canonical SMILES for 3-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one;hydrochloride is Cl.O=C1Nc2cc(F)ccc2C1CCCCN1CCN(c2ccc(F)c(Cl)c2)CC1.

What is the InChIKey of 3-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one;hydrochloride?

The InChIKey is HPRZTMYVCJXRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF2N3O.ClH/c23-19-14-16(5-7-20(19)25)28-11-9-27(10-12-28)8-2-1-3-18-17-6-4-15(24)13-21(17)26-22(18)29;/h4-7,13-14,18H,1-3,8-12H2,(H,26,29);1H.

What are the key properties of 3-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one;hydrochloride?

3-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one;hydrochloride has a molecular weight of 456.36 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one;hydrochloride is sourced from PubChem (CID 69114627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).