6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole;dihydrochloride

C17H25Cl2N3 — CID 171277884

IUPAC6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole;dihydrochloride
SMILESC=C(C)C[C@@H](c1ccc2cc[nH]c2c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H23N3.2ClH/c1-13(2)11-17(20-9-7-18-8-10-20)15-4-3-14-5-6-19-16(14)12-15;;/h3-6,12,17-19H,1,7-11H2,2H3;2*1H/t17-;;/m0../s1
InChIKeyZROSSJSCNRWINC-RMRYJAPISA-N
MW342.31 g/mol
LogP3.92
Rot. Bonds4

About 6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole;dihydrochloride

6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole;dihydrochloride (PubChem CID 171277884) has the molecular formula C17H25Cl2N3 and a molecular weight of 342.31 g/mol. Its IUPAC name is 6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole;dihydrochloride.

Molecular Properties

Compound Name6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole;dihydrochloride
PubChem CID171277884
Molecular FormulaC17H25Cl2N3
Molecular Weight342.31 g/mol
Exact Mass341.14
IUPAC Name6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole;dihydrochloride
SMILESC=C(C)C[C@@H](c1ccc2cc[nH]c2c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H23N3.2ClH/c1-13(2)11-17(20-9-7-18-8-10-20)15-4-3-14-5-6-19-16(14)12-15;;/h3-6,12,17-19H,1,7-11H2,2H3;2*1H/t17-;;/m0../s1
InChIKeyZROSSJSCNRWINC-RMRYJAPISA-N
XLogP3.92
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole
CID 171277843
(3S)-3-(1H-indol-6-yl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189591
6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]naphthalen-2-ol
CID 171287800
6-[(1S)-1-piperazin-1-ylbut-3-enyl]-1H-indole;dihydrochloride
CID 171277858
6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]naphthalen-2-ol
CID 171275172
6-[(1R)-1-piperazin-1-ylpentyl]-1H-indole;dihydrochloride
CID 171307830
1-[(1R)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171285883
6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]-1H-indole;dihydrochloride
CID 171303683
1-[(1R)-1-(4-chlorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171294207
1-[(1S)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171273254
1-[(1S)-3-methyl-1-phenylbut-3-enyl]piperazine;dihydrochloride
CID 171282917
6-[(1S)-1-piperazin-1-ylethyl]-1H-indole;dihydrochloride
CID 171277846

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole;dihydrochloride?
The IUPAC name of 6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole;dihydrochloride (CID 171277884) is 6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole;dihydrochloride.
What is the SMILES notation for 6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole;dihydrochloride?
The canonical SMILES for 6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole;dihydrochloride is C=C(C)C[C@@H](c1ccc2cc[nH]c2c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole;dihydrochloride?
The InChIKey is ZROSSJSCNRWINC-RMRYJAPISA-N. The full InChI is InChI=1S/C17H23N3.2ClH/c1-13(2)11-17(20-9-7-18-8-10-20)15-4-3-14-5-6-19-16(14)12-15;;/h3-6,12,17-19H,1,7-11H2,2H3;2*1H/t17-;;/m0../s1.
What are the key properties of 6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole;dihydrochloride?
6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole;dihydrochloride has a molecular weight of 342.31 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole;dihydrochloride is sourced from PubChem (CID 171277884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).