3-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one

C25H32ClN3O — CID 24854037

IUPAC3-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one
SMILESCCC1(CCCCN2CCN(c3ccc(C)c(Cl)c3)CC2)C(=O)Nc2ccccc21
InChIInChI=1S/C25H32ClN3O/c1-3-25(21-8-4-5-9-23(21)27-24(25)30)12-6-7-13-28-14-16-29(17-15-28)20-11-10-19(2)22(26)18-20/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3,(H,27,30)
InChIKeyWDKYMABIRCWBQO-UHFFFAOYSA-N
MW426.00 g/mol
LogP5.24
Rot. Bonds7

About 3-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one

3-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one (PubChem CID 24854037) has the molecular formula C25H32ClN3O and a molecular weight of 426.00 g/mol. Its IUPAC name is 3-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one.

Molecular Properties

Compound Name3-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one
PubChem CID24854037
Molecular FormulaC25H32ClN3O
Molecular Weight426.00 g/mol
Exact Mass425.22
IUPAC Name3-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one
SMILESCCC1(CCCCN2CCN(c3ccc(C)c(Cl)c3)CC2)C(=O)Nc2ccccc21
InChIInChI=1S/C25H32ClN3O/c1-3-25(21-8-4-5-9-23(21)27-24(25)30)12-6-7-13-28-14-16-29(17-15-28)20-11-10-19(2)22(26)18-20/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3,(H,27,30)
InChIKeyWDKYMABIRCWBQO-UHFFFAOYSA-N
XLogP5.24
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.00
LogP ≤ 55.24
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-methylphenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one?
The IUPAC name of 3-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one (CID 24854037) is 3-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one.
What is the SMILES notation for 3-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one?
The canonical SMILES for 3-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one is CCC1(CCCCN2CCN(c3ccc(C)c(Cl)c3)CC2)C(=O)Nc2ccccc21.
What is the InChIKey of 3-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one?
The InChIKey is WDKYMABIRCWBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O/c1-3-25(21-8-4-5-9-23(21)27-24(25)30)12-6-7-13-28-14-16-29(17-15-28)20-11-10-19(2)22(26)18-20/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3,(H,27,30).
What are the key properties of 3-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one?
3-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one has a molecular weight of 426.00 g/mol, XLogP of 5.24, 7 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-methylphenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one is sourced from PubChem (CID 24854037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).