1-[3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]indol-1-yl]ethanone;dihydrochloride

C16H21Cl2F2N3O — CID 171282823

IUPAC1-[3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]indol-1-yl]ethanone;dihydrochloride
SMILESCC(=O)n1cc([C@H](C(F)F)N2CCNCC2)c2ccccc21.Cl.Cl
InChIInChI=1S/C16H19F2N3O.2ClH/c1-11(22)21-10-13(12-4-2-3-5-14(12)21)15(16(17)18)20-8-6-19-7-9-20;;/h2-5,10,15-16,19H,6-9H2,1H3;2*1H/t15-;;/m1../s1
InChIKeyNMHFJZXCLQBRHI-QCUBGVIVSA-N
MW380.27 g/mol
LogP3.36
Rot. Bonds3

About 1-[3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]indol-1-yl]ethanone;dihydrochloride

1-[3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]indol-1-yl]ethanone;dihydrochloride (PubChem CID 171282823) has the molecular formula C16H21Cl2F2N3O and a molecular weight of 380.27 g/mol. Its IUPAC name is 1-[3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]indol-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]indol-1-yl]ethanone;dihydrochloride
PubChem CID171282823
Molecular FormulaC16H21Cl2F2N3O
Molecular Weight380.27 g/mol
Exact Mass379.10
IUPAC Name1-[3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]indol-1-yl]ethanone;dihydrochloride
SMILESCC(=O)n1cc([C@H](C(F)F)N2CCNCC2)c2ccccc21.Cl.Cl
InChIInChI=1S/C16H19F2N3O.2ClH/c1-11(22)21-10-13(12-4-2-3-5-14(12)21)15(16(17)18)20-8-6-19-7-9-20;;/h2-5,10,15-16,19H,6-9H2,1H3;2*1H/t15-;;/m1../s1
InChIKeyNMHFJZXCLQBRHI-QCUBGVIVSA-N
XLogP3.36
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]indol-1-yl]ethanone;dihydrochloride with MolForge

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Related Compounds

1-[3-[(1S)-2-fluoro-1-piperazin-1-ylethyl]indol-1-yl]ethanone;dihydrochloride
CID 171295445
1-[3-[(1R)-2-fluoro-1-piperazin-1-ylethyl]indol-1-yl]ethanone;dihydrochloride
CID 171282825
1-[3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]indol-1-yl]ethanone;dihydrochloride
CID 171304075
1-[3-[(1S)-4-methyl-1-piperazin-1-ylpentyl]indol-1-yl]ethanone;dihydrochloride
CID 171310478
1-[(1S)-1-[2-(difluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171293872
1-methyl-3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]indole;dihydrochloride
CID 171305371
1-[(1S)-2,2-difluoro-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171291204
1-[(1S)-1-(2-ethoxyphenyl)-2,2-difluoroethyl]piperazine
CID 171288181
3-[(S)-cyclopropyl(piperazin-1-yl)methyl]-1-methylindole;dihydrochloride
CID 171278738
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluorophenol
CID 171273073
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;dihydrochloride
CID 171287414
3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-1-methylindole;dihydrochloride
CID 171278740

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]indol-1-yl]ethanone;dihydrochloride?
The IUPAC name of 1-[3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]indol-1-yl]ethanone;dihydrochloride (CID 171282823) is 1-[3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]indol-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 1-[3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]indol-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 1-[3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]indol-1-yl]ethanone;dihydrochloride is CC(=O)n1cc([C@H](C(F)F)N2CCNCC2)c2ccccc21.Cl.Cl.
What is the InChIKey of 1-[3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]indol-1-yl]ethanone;dihydrochloride?
The InChIKey is NMHFJZXCLQBRHI-QCUBGVIVSA-N. The full InChI is InChI=1S/C16H19F2N3O.2ClH/c1-11(22)21-10-13(12-4-2-3-5-14(12)21)15(16(17)18)20-8-6-19-7-9-20;;/h2-5,10,15-16,19H,6-9H2,1H3;2*1H/t15-;;/m1../s1.
What are the key properties of 1-[3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]indol-1-yl]ethanone;dihydrochloride?
1-[3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]indol-1-yl]ethanone;dihydrochloride has a molecular weight of 380.27 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]indol-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 171282823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).