5,7-dichloro-3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-6-fluoro-1H-indol-2-one

C24H27Cl3FN3O — CID 54758202

IUPAC5,7-dichloro-3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-6-fluoro-1H-indol-2-one
SMILESCCC1(CCCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)Nc2c1cc(Cl)c(F)c2Cl
InChIInChI=1S/C24H27Cl3FN3O/c1-2-24(18-15-19(26)21(28)20(27)22(18)29-23(24)32)8-3-4-9-30-10-12-31(13-11-30)17-7-5-6-16(25)14-17/h5-7,14-15H,2-4,8-13H2,1H3,(H,29,32)
InChIKeyWQRIKLAVPYIJON-UHFFFAOYSA-N
MW498.86 g/mol
LogP6.38
Rot. Bonds7

About 5,7-dichloro-3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-6-fluoro-1H-indol-2-one

5,7-dichloro-3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-6-fluoro-1H-indol-2-one (PubChem CID 54758202) has the molecular formula C24H27Cl3FN3O and a molecular weight of 498.86 g/mol. Its IUPAC name is 5,7-dichloro-3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-6-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name5,7-dichloro-3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-6-fluoro-1H-indol-2-one
PubChem CID54758202
Molecular FormulaC24H27Cl3FN3O
Molecular Weight498.86 g/mol
Exact Mass497.12
IUPAC Name5,7-dichloro-3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-6-fluoro-1H-indol-2-one
SMILESCCC1(CCCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)Nc2c1cc(Cl)c(F)c2Cl
InChIInChI=1S/C24H27Cl3FN3O/c1-2-24(18-15-19(26)21(28)20(27)22(18)29-23(24)32)8-3-4-9-30-10-12-31(13-11-30)17-7-5-6-16(25)14-17/h5-7,14-15H,2-4,8-13H2,1H3,(H,29,32)
InChIKeyWQRIKLAVPYIJON-UHFFFAOYSA-N
XLogP6.38
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.86
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-6-fluoro-1H-indol-2-one?
The IUPAC name of 5,7-dichloro-3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-6-fluoro-1H-indol-2-one (CID 54758202) is 5,7-dichloro-3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-6-fluoro-1H-indol-2-one.
What is the SMILES notation for 5,7-dichloro-3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-6-fluoro-1H-indol-2-one?
The canonical SMILES for 5,7-dichloro-3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-6-fluoro-1H-indol-2-one is CCC1(CCCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)Nc2c1cc(Cl)c(F)c2Cl.
What is the InChIKey of 5,7-dichloro-3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-6-fluoro-1H-indol-2-one?
The InChIKey is WQRIKLAVPYIJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl3FN3O/c1-2-24(18-15-19(26)21(28)20(27)22(18)29-23(24)32)8-3-4-9-30-10-12-31(13-11-30)17-7-5-6-16(25)14-17/h5-7,14-15H,2-4,8-13H2,1H3,(H,29,32).
What are the key properties of 5,7-dichloro-3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-6-fluoro-1H-indol-2-one?
5,7-dichloro-3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-6-fluoro-1H-indol-2-one has a molecular weight of 498.86 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-6-fluoro-1H-indol-2-one is sourced from PubChem (CID 54758202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).