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

C22H25Cl2F2N3O — CID 69114627

IUPAC3-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one;hydrochloride
SMILESCl.O=C1Nc2cc(F)ccc2C1CCCCN1CCN(c2ccc(F)c(Cl)c2)CC1
InChIInChI=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
InChIKeyHPRZTMYVCJXRQF-UHFFFAOYSA-N
MW456.36 g/mol
LogP5.07
Rot. Bonds6

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 Name3-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one;hydrochloride
PubChem CID69114627
Molecular FormulaC22H25Cl2F2N3O
Molecular Weight456.36 g/mol
Exact Mass455.13
IUPAC Name3-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one;hydrochloride
SMILESCl.O=C1Nc2cc(F)ccc2C1CCCCN1CCN(c2ccc(F)c(Cl)c2)CC1
InChIInChI=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
InChIKeyHPRZTMYVCJXRQF-UHFFFAOYSA-N
XLogP5.07
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.36
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).