2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione

C29H29ClN2O2 — CID 3039724

IUPAC2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1(CCCCN1CCN(c2ccccc2Cl)CC1)c1ccccc1
InChIInChI=1S/C29H29ClN2O2/c30-25-14-6-7-15-26(25)32-20-18-31(19-21-32)17-9-8-16-29(22-10-2-1-3-11-22)27(33)23-12-4-5-13-24(23)28(29)34/h1-7,10-15H,8-9,16-21H2
InChIKeyZHIGCEUYCQRIHC-UHFFFAOYSA-N
MW473.02 g/mol
LogP5.65
Rot. Bonds7

About 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione

2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione (PubChem CID 3039724) has the molecular formula C29H29ClN2O2 and a molecular weight of 473.02 g/mol. Its IUPAC name is 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione
PubChem CID3039724
Molecular FormulaC29H29ClN2O2
Molecular Weight473.02 g/mol
Exact Mass472.19
IUPAC Name2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1(CCCCN1CCN(c2ccccc2Cl)CC1)c1ccccc1
InChIInChI=1S/C29H29ClN2O2/c30-25-14-6-7-15-26(25)32-20-18-31(19-21-32)17-9-8-16-29(22-10-2-1-3-11-22)27(33)23-12-4-5-13-24(23)28(29)34/h1-7,10-15H,8-9,16-21H2
InChIKeyZHIGCEUYCQRIHC-UHFFFAOYSA-N
XLogP5.65
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.02
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[6-[4-(2-chlorophenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione;hydrobromide
CID 24839637
2-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
CID 3088491
4-[4-(2-chlorophenyl)piperazin-1-yl]butanehydrazide
CID 63571743
1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2,3-dihydroindole;oxalic acid
CID 162324636
4-[4-(2-chlorophenyl)piperazin-1-yl]butanenitrile
CID 43086163
3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1H-benzimidazol-2-one
CID 23369424
1-(3-azidopropyl)-4-(2-chlorophenyl)piperazine
CID 61396678
1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-5H-4,1-benzoxazepin-2-one
CID 169212751
2-amino-N-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]acetamide
CID 119902706
1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione
CID 67375779
4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 141080679
2-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3-methylideneisoindol-1-one
CID 123755399

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione?
The IUPAC name of 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione (CID 3039724) is 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione.
What is the SMILES notation for 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione?
The canonical SMILES for 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione is O=C1c2ccccc2C(=O)C1(CCCCN1CCN(c2ccccc2Cl)CC1)c1ccccc1.
What is the InChIKey of 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione?
The InChIKey is ZHIGCEUYCQRIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O2/c30-25-14-6-7-15-26(25)32-20-18-31(19-21-32)17-9-8-16-29(22-10-2-1-3-11-22)27(33)23-12-4-5-13-24(23)28(29)34/h1-7,10-15H,8-9,16-21H2.
What are the key properties of 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione?
2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione has a molecular weight of 473.02 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione is sourced from PubChem (CID 3039724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).