2-[4-[(1R,3S)-6-chloro-3-(4-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride

C21H26Cl4N2O — CID 13154820

IUPAC2-[4-[(1R,3S)-6-chloro-3-(4-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride
SMILESCl.Cl.OCCN1CCN([C@@H]2C[C@@H](c3ccc(Cl)cc3)c3ccc(Cl)cc32)CC1
InChIInChI=1S/C21H24Cl2N2O.2ClH/c22-16-3-1-15(2-4-16)19-14-21(20-13-17(23)5-6-18(19)20)25-9-7-24(8-10-25)11-12-26;;/h1-6,13,19,21,26H,7-12,14H2;2*1H/t19-,21+;;/m0../s1
InChIKeyLJNGTZCLASVQMW-OYQUNXGCSA-N
MW464.26 g/mol
LogP5.02
Rot. Bonds4

About 2-[4-[(1R,3S)-6-chloro-3-(4-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride

2-[4-[(1R,3S)-6-chloro-3-(4-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride (PubChem CID 13154820) has the molecular formula C21H26Cl4N2O and a molecular weight of 464.26 g/mol. Its IUPAC name is 2-[4-[(1R,3S)-6-chloro-3-(4-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride.

Molecular Properties

Compound Name2-[4-[(1R,3S)-6-chloro-3-(4-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride
PubChem CID13154820
Molecular FormulaC21H26Cl4N2O
Molecular Weight464.26 g/mol
Exact Mass462.08
IUPAC Name2-[4-[(1R,3S)-6-chloro-3-(4-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride
SMILESCl.Cl.OCCN1CCN([C@@H]2C[C@@H](c3ccc(Cl)cc3)c3ccc(Cl)cc32)CC1
InChIInChI=1S/C21H24Cl2N2O.2ClH/c22-16-3-1-15(2-4-16)19-14-21(20-13-17(23)5-6-18(19)20)25-9-7-24(8-10-25)11-12-26;;/h1-6,13,19,21,26H,7-12,14H2;2*1H/t19-,21+;;/m0../s1
InChIKeyLJNGTZCLASVQMW-OYQUNXGCSA-N
XLogP5.02
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.26
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,3S)-6-chloro-3-(4-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride?
The IUPAC name of 2-[4-[(1R,3S)-6-chloro-3-(4-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride (CID 13154820) is 2-[4-[(1R,3S)-6-chloro-3-(4-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride.
What is the SMILES notation for 2-[4-[(1R,3S)-6-chloro-3-(4-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride?
The canonical SMILES for 2-[4-[(1R,3S)-6-chloro-3-(4-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride is Cl.Cl.OCCN1CCN([C@@H]2C[C@@H](c3ccc(Cl)cc3)c3ccc(Cl)cc32)CC1.
What is the InChIKey of 2-[4-[(1R,3S)-6-chloro-3-(4-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride?
The InChIKey is LJNGTZCLASVQMW-OYQUNXGCSA-N. The full InChI is InChI=1S/C21H24Cl2N2O.2ClH/c22-16-3-1-15(2-4-16)19-14-21(20-13-17(23)5-6-18(19)20)25-9-7-24(8-10-25)11-12-26;;/h1-6,13,19,21,26H,7-12,14H2;2*1H/t19-,21+;;/m0../s1.
What are the key properties of 2-[4-[(1R,3S)-6-chloro-3-(4-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride?
2-[4-[(1R,3S)-6-chloro-3-(4-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride has a molecular weight of 464.26 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,3S)-6-chloro-3-(4-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride is sourced from PubChem (CID 13154820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).