1-[2-[4-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride

C25H31Cl3FN3O — CID 73352655

IUPAC1-[2-[4-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride
SMILESCl.Cl.O=C1CCCN1CCN1CCN(C2CC(c3ccc(F)cc3)c3cc(Cl)ccc32)CC1
InChIInChI=1S/C25H29ClFN3O.2ClH/c26-19-5-8-21-23(16-19)22(18-3-6-20(27)7-4-18)17-24(21)29-13-10-28(11-14-29)12-15-30-9-1-2-25(30)31;;/h3-8,16,22,24H,1-2,9-15,17H2;2*1H
InChIKeyHLACQUMPUMJETO-UHFFFAOYSA-N
MW514.90 g/mol
LogP5.14
Rot. Bonds5

About 1-[2-[4-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride

1-[2-[4-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride (PubChem CID 73352655) has the molecular formula C25H31Cl3FN3O and a molecular weight of 514.90 g/mol. Its IUPAC name is 1-[2-[4-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride.

Molecular Properties

Compound Name1-[2-[4-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride
PubChem CID73352655
Molecular FormulaC25H31Cl3FN3O
Molecular Weight514.90 g/mol
Exact Mass513.15
IUPAC Name1-[2-[4-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride
SMILESCl.Cl.O=C1CCCN1CCN1CCN(C2CC(c3ccc(F)cc3)c3cc(Cl)ccc32)CC1
InChIInChI=1S/C25H29ClFN3O.2ClH/c26-19-5-8-21-23(16-19)22(18-3-6-20(27)7-4-18)17-24(21)29-13-10-28(11-14-29)12-15-30-9-1-2-25(30)31;;/h3-8,16,22,24H,1-2,9-15,17H2;2*1H
InChIKeyHLACQUMPUMJETO-UHFFFAOYSA-N
XLogP5.14
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.90
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2-[4-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride with MolForge

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Related Compounds

4-[6-Chloro-3-(4-fluoro-phenyl)-indan-1-yl]-1,2,2-trimethyl-piperazine
CID 10809333
9-[6-Chloro-3-(4-fluoro-phenyl)-indan-1-yl]-6-methyl-6,9-diaza-spiro[4.5]decane
CID 10810927
4-[6-Chloro-3-(4-fluoro-phenyl)-indan-1-yl]-1-isopropyl-2,2-dimethyl-piperazine
CID 11795296
4-[5-Chloro-3-(4-fluoro-phenyl)-indan-1-yl]-1,2,2-trimethyl-piperazine
CID 10619325
4-[6-Chloro-3-(4-fluoro-phenyl)-indan-1-yl]-1,2-dimethyl-piperazine
CID 10666149
4-[6-Chloro-3-(4-fluoro-phenyl)-indan-1-yl]-2,2-diethyl-1-methyl-piperazine
CID 10787201
4-[6-Chloro-3-(2-fluoro-phenyl)-indan-1-yl]-1,2,2-trimethyl-piperazine
CID 10809335
4-[6-Chloro-3-(3-fluoro-phenyl)-indan-1-yl]-1,2,2-trimethyl-piperazine
CID 10833129
1-(2-{4-[5-Chloro-3-(4-fluoro-phenyl)-indan-1-yl]-piperazin-1-yl}-ethyl)-imidazolidin-2-one
CID 15653112
1-[6-Chloro-3-(4-fluoro-phenyl)-indan-1-yl]-4-methyl-piperazine
CID 44329358
1-(2-{4-[(1R,3S)-5-Chloro-3-(4-fluoro-phenyl)-indan-1-yl]-piperazin-1-yl}-ethyl)-imidazolidin-2-one
CID 44386356
2-[4-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride
CID 10478808

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride?
The IUPAC name of 1-[2-[4-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride (CID 73352655) is 1-[2-[4-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride.
What is the SMILES notation for 1-[2-[4-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride?
The canonical SMILES for 1-[2-[4-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride is Cl.Cl.O=C1CCCN1CCN1CCN(C2CC(c3ccc(F)cc3)c3cc(Cl)ccc32)CC1.
What is the InChIKey of 1-[2-[4-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride?
The InChIKey is HLACQUMPUMJETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN3O.2ClH/c26-19-5-8-21-23(16-19)22(18-3-6-20(27)7-4-18)17-24(21)29-13-10-28(11-14-29)12-15-30-9-1-2-25(30)31;;/h3-8,16,22,24H,1-2,9-15,17H2;2*1H.
What are the key properties of 1-[2-[4-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride?
1-[2-[4-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride has a molecular weight of 514.90 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]pyrrolidin-2-one;dihydrochloride is sourced from PubChem (CID 73352655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).