1-chloro-3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-3-ethylindol-2-one

C24H29Cl2N3O — CID 174510794

IUPAC1-chloro-3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-3-ethylindol-2-one
SMILESCCC1(CCCCN2CCN(c3ccc(Cl)cc3)CC2)C(=O)N(Cl)c2ccccc21
InChIInChI=1S/C24H29Cl2N3O/c1-2-24(21-7-3-4-8-22(21)29(26)23(24)30)13-5-6-14-27-15-17-28(18-16-27)20-11-9-19(25)10-12-20/h3-4,7-12H,2,5-6,13-18H2,1H3
InChIKeyZEDHXRGTTJMSAM-UHFFFAOYSA-N
MW446.42 g/mol
LogP5.48
Rot. Bonds7

About 1-chloro-3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-3-ethylindol-2-one

1-chloro-3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-3-ethylindol-2-one (PubChem CID 174510794) has the molecular formula C24H29Cl2N3O and a molecular weight of 446.42 g/mol. Its IUPAC name is 1-chloro-3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-3-ethylindol-2-one.

Molecular Properties

Compound Name1-chloro-3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-3-ethylindol-2-one
PubChem CID174510794
Molecular FormulaC24H29Cl2N3O
Molecular Weight446.42 g/mol
Exact Mass445.17
IUPAC Name1-chloro-3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-3-ethylindol-2-one
SMILESCCC1(CCCCN2CCN(c3ccc(Cl)cc3)CC2)C(=O)N(Cl)c2ccccc21
InChIInChI=1S/C24H29Cl2N3O/c1-2-24(21-7-3-4-8-22(21)29(26)23(24)30)13-5-6-14-27-15-17-28(18-16-27)20-11-9-19(25)10-12-20/h3-4,7-12H,2,5-6,13-18H2,1H3
InChIKeyZEDHXRGTTJMSAM-UHFFFAOYSA-N
XLogP5.48
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.42
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-(4-chlorobutyl)-3-ethylindol-2-one
CID 151803098
3-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]-3-ethyl-1H-indol-2-one
CID 24854111
5-chloro-3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one
CID 24854040
1-(4-chlorophenyl)-4-(4-methylpentyl)piperazine
CID 59966261
1-(4-chlorophenyl)-4-(4-methyl-4-phenylhexyl)piperazine
CID 70151216
1-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-4-(4-chlorophenyl)piperazine
CID 21048744
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
CID 3088495
4-[4-(4-chlorophenyl)piperazin-1-yl]-N-propan-2-ylbutan-1-amine
CID 60849420
1-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]indole
CID 90182659
1-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3,3-diphenylpyrrolidine-2,5-dione
CID 71531907
5-ethyl-1-methyl-5-phenyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-diazinane-2,4,6-trione
CID 600468
[(1R)-3-[4-(4-chlorophenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
CID 68632305

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-3-ethylindol-2-one?
The IUPAC name of 1-chloro-3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-3-ethylindol-2-one (CID 174510794) is 1-chloro-3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-3-ethylindol-2-one.
What is the SMILES notation for 1-chloro-3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-3-ethylindol-2-one?
The canonical SMILES for 1-chloro-3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-3-ethylindol-2-one is CCC1(CCCCN2CCN(c3ccc(Cl)cc3)CC2)C(=O)N(Cl)c2ccccc21.
What is the InChIKey of 1-chloro-3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-3-ethylindol-2-one?
The InChIKey is ZEDHXRGTTJMSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N3O/c1-2-24(21-7-3-4-8-22(21)29(26)23(24)30)13-5-6-14-27-15-17-28(18-16-27)20-11-9-19(25)10-12-20/h3-4,7-12H,2,5-6,13-18H2,1H3.
What are the key properties of 1-chloro-3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-3-ethylindol-2-one?
1-chloro-3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-3-ethylindol-2-one has a molecular weight of 446.42 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-3-ethylindol-2-one is sourced from PubChem (CID 174510794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).