2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyliminomethyl]-3-hydroxyinden-1-one;hydrochloride

C23H25Cl2N3O2 — CID 135417387

IUPAC2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyliminomethyl]-3-hydroxyinden-1-one;hydrochloride
SMILESCl.O=C1C(/C=N/CCCN2CCN(c3ccc(Cl)cc3)CC2)=C(O)c2ccccc21
InChIInChI=1S/C23H24ClN3O2.ClH/c24-17-6-8-18(9-7-17)27-14-12-26(13-15-27)11-3-10-25-16-21-22(28)19-4-1-2-5-20(19)23(21)29;/h1-2,4-9,16,28H,3,10-15H2;1H/b25-16+;
InChIKeyCQDUZKAQOIBFRI-SRTPWMEPSA-N
MW446.38 g/mol
LogP4.51
Rot. Bonds6

About 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyliminomethyl]-3-hydroxyinden-1-one;hydrochloride

2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyliminomethyl]-3-hydroxyinden-1-one;hydrochloride (PubChem CID 135417387) has the molecular formula C23H25Cl2N3O2 and a molecular weight of 446.38 g/mol. Its IUPAC name is 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyliminomethyl]-3-hydroxyinden-1-one;hydrochloride.

Molecular Properties

Compound Name2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyliminomethyl]-3-hydroxyinden-1-one;hydrochloride
PubChem CID135417387
Molecular FormulaC23H25Cl2N3O2
Molecular Weight446.38 g/mol
Exact Mass445.13
IUPAC Name2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyliminomethyl]-3-hydroxyinden-1-one;hydrochloride
SMILESCl.O=C1C(/C=N/CCCN2CCN(c3ccc(Cl)cc3)CC2)=C(O)c2ccccc21
InChIInChI=1S/C23H24ClN3O2.ClH/c24-17-6-8-18(9-7-17)27-14-12-26(13-15-27)11-3-10-25-16-21-22(28)19-4-1-2-5-20(19)23(21)29;/h1-2,4-9,16,28H,3,10-15H2;1H/b25-16+;
InChIKeyCQDUZKAQOIBFRI-SRTPWMEPSA-N
XLogP4.51
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-Chlorophenyl)piperazin-1-yl]-4-hydroxynaphthalene-1,2-dione
CID 155536717
1,3-Indandione, 2-(((1-methyl-3-(4-phenyl-1-piperazinyl)propyl)amino)methylene)-, hydrochloride
CID 135417389
2-[3-[4-(4-Chlorophenyl)piperazin-1-yl]propyliminomethyl]-3-hydroxyinden-1-one
CID 135417388
3-Hydroxy-2-[4-(4-phenylpiperazin-1-yl)butan-2-yliminomethyl]inden-1-one
CID 135417390
3-(4-(4-Chlorophenyl)-1-piperazinyl)propyl-3-hydroxy-1-isoindolinone
CID 14476394
2-[[4-(3-Chlorophenyl)piperazin-1-yl]methyl]benzoic acid
CID 22687750
2-(((4-(Dimethylamino)phenyl)amino)methylene)indane-1,3-dione
CID 135447822
2-(((3,5-Dichlorophenyl)amino)methylene)indane-1,3-dione
CID 135455059
2-[(4-Chlorophenyl)iminomethyl]-3-hydroxyinden-1-one
CID 135780405

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyliminomethyl]-3-hydroxyinden-1-one;hydrochloride?
The IUPAC name of 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyliminomethyl]-3-hydroxyinden-1-one;hydrochloride (CID 135417387) is 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyliminomethyl]-3-hydroxyinden-1-one;hydrochloride.
What is the SMILES notation for 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyliminomethyl]-3-hydroxyinden-1-one;hydrochloride?
The canonical SMILES for 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyliminomethyl]-3-hydroxyinden-1-one;hydrochloride is Cl.O=C1C(/C=N/CCCN2CCN(c3ccc(Cl)cc3)CC2)=C(O)c2ccccc21.
What is the InChIKey of 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyliminomethyl]-3-hydroxyinden-1-one;hydrochloride?
The InChIKey is CQDUZKAQOIBFRI-SRTPWMEPSA-N. The full InChI is InChI=1S/C23H24ClN3O2.ClH/c24-17-6-8-18(9-7-17)27-14-12-26(13-15-27)11-3-10-25-16-21-22(28)19-4-1-2-5-20(19)23(21)29;/h1-2,4-9,16,28H,3,10-15H2;1H/b25-16+;.
What are the key properties of 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyliminomethyl]-3-hydroxyinden-1-one;hydrochloride?
2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyliminomethyl]-3-hydroxyinden-1-one;hydrochloride has a molecular weight of 446.38 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyliminomethyl]-3-hydroxyinden-1-one;hydrochloride is sourced from PubChem (CID 135417387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).