1-[3-[(1S)-4-methyl-1-piperazin-1-ylpentyl]indol-1-yl]ethanone;dihydrochloride

C20H31Cl2N3O — CID 171310478

IUPAC1-[3-[(1S)-4-methyl-1-piperazin-1-ylpentyl]indol-1-yl]ethanone;dihydrochloride
SMILESCC(=O)n1cc([C@H](CCC(C)C)N2CCNCC2)c2ccccc21.Cl.Cl
InChIInChI=1S/C20H29N3O.2ClH/c1-15(2)8-9-19(22-12-10-21-11-13-22)18-14-23(16(3)24)20-7-5-4-6-17(18)20;;/h4-7,14-15,19,21H,8-13H2,1-3H3;2*1H/t19-;;/m0../s1
InChIKeyLZSJHDDKHCLQSL-TXEPZDRESA-N
MW400.39 g/mol
LogP4.53
Rot. Bonds5

About 1-[3-[(1S)-4-methyl-1-piperazin-1-ylpentyl]indol-1-yl]ethanone;dihydrochloride

1-[3-[(1S)-4-methyl-1-piperazin-1-ylpentyl]indol-1-yl]ethanone;dihydrochloride (PubChem CID 171310478) has the molecular formula C20H31Cl2N3O and a molecular weight of 400.39 g/mol. Its IUPAC name is 1-[3-[(1S)-4-methyl-1-piperazin-1-ylpentyl]indol-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[3-[(1S)-4-methyl-1-piperazin-1-ylpentyl]indol-1-yl]ethanone;dihydrochloride
PubChem CID171310478
Molecular FormulaC20H31Cl2N3O
Molecular Weight400.39 g/mol
Exact Mass399.18
IUPAC Name1-[3-[(1S)-4-methyl-1-piperazin-1-ylpentyl]indol-1-yl]ethanone;dihydrochloride
SMILESCC(=O)n1cc([C@H](CCC(C)C)N2CCNCC2)c2ccccc21.Cl.Cl
InChIInChI=1S/C20H29N3O.2ClH/c1-15(2)8-9-19(22-12-10-21-11-13-22)18-14-23(16(3)24)20-7-5-4-6-17(18)20;;/h4-7,14-15,19,21H,8-13H2,1-3H3;2*1H/t19-;;/m0../s1
InChIKeyLZSJHDDKHCLQSL-TXEPZDRESA-N
XLogP4.53
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]indol-1-yl]ethanone;dihydrochloride
CID 171304075
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)-2,2-difluoro-1-piperazin-1-ylethyl]indol-1-yl]ethanone;dihydrochloride
CID 171282823
1-[(1S)-4-methyl-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride
CID 171310434
1-[(1S)-1-(2-chlorophenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310400
1-[(1R)-1-(2-chlorophenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171311166
3-[(1R)-4-methyl-1-piperazin-1-ylpentyl]-1H-indole
CID 171310601
1-[(1R)-1-(4-methoxynaphthalen-1-yl)-4-methylpentyl]piperazine;dihydrochloride
CID 171311328
1-[(1S)-1-(2-bromophenyl)-4-methylpentyl]piperazine
CID 171309839
1-methyl-3-[(1S)-3-methyl-1-piperazin-1-ylbutyl]indole
CID 95487496
1-[(1S)-4-methyl-1-[2-(trifluoromethyl)phenyl]pentyl]piperazine
CID 171310211

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1S)-4-methyl-1-piperazin-1-ylpentyl]indol-1-yl]ethanone;dihydrochloride?
The IUPAC name of 1-[3-[(1S)-4-methyl-1-piperazin-1-ylpentyl]indol-1-yl]ethanone;dihydrochloride (CID 171310478) is 1-[3-[(1S)-4-methyl-1-piperazin-1-ylpentyl]indol-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 1-[3-[(1S)-4-methyl-1-piperazin-1-ylpentyl]indol-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 1-[3-[(1S)-4-methyl-1-piperazin-1-ylpentyl]indol-1-yl]ethanone;dihydrochloride is CC(=O)n1cc([C@H](CCC(C)C)N2CCNCC2)c2ccccc21.Cl.Cl.
What is the InChIKey of 1-[3-[(1S)-4-methyl-1-piperazin-1-ylpentyl]indol-1-yl]ethanone;dihydrochloride?
The InChIKey is LZSJHDDKHCLQSL-TXEPZDRESA-N. The full InChI is InChI=1S/C20H29N3O.2ClH/c1-15(2)8-9-19(22-12-10-21-11-13-22)18-14-23(16(3)24)20-7-5-4-6-17(18)20;;/h4-7,14-15,19,21H,8-13H2,1-3H3;2*1H/t19-;;/m0../s1.
What are the key properties of 1-[3-[(1S)-4-methyl-1-piperazin-1-ylpentyl]indol-1-yl]ethanone;dihydrochloride?
1-[3-[(1S)-4-methyl-1-piperazin-1-ylpentyl]indol-1-yl]ethanone;dihydrochloride has a molecular weight of 400.39 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1S)-4-methyl-1-piperazin-1-ylpentyl]indol-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 171310478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).