5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole

C17H23N3 — CID 171277843

IUPAC5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole
SMILESC=C(C)C[C@@H](c1ccc2[nH]ccc2c1)N1CCNCC1
InChIInChI=1S/C17H23N3/c1-13(2)11-17(20-9-7-18-8-10-20)15-3-4-16-14(12-15)5-6-19-16/h3-6,12,17-19H,1,7-11H2,2H3/t17-/m0/s1
InChIKeyCNZLJASWRKPLGM-KRWDZBQOSA-N
MW269.39 g/mol
LogP3.08
Rot. Bonds4

About 5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole

5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole (PubChem CID 171277843) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole.

Molecular Properties

Compound Name5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole
PubChem CID171277843
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole
SMILESC=C(C)C[C@@H](c1ccc2[nH]ccc2c1)N1CCNCC1
InChIInChI=1S/C17H23N3/c1-13(2)11-17(20-9-7-18-8-10-20)15-3-4-16-14(12-15)5-6-19-16/h3-6,12,17-19H,1,7-11H2,2H3/t17-/m0/s1
InChIKeyCNZLJASWRKPLGM-KRWDZBQOSA-N
XLogP3.08
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.08
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

6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole;dihydrochloride
CID 171277884
6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]naphthalen-2-ol
CID 171287800
6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]naphthalen-2-ol
CID 171275172
1-[(1S)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171273254
1-[(1S)-1-(3-iodophenyl)-3-methylbut-3-enyl]piperazine
CID 171280724
1-[(1R)-1-(4-chlorophenyl)-3-methylbut-3-enyl]piperazine
CID 171294206
1-[(1R)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171285883
1-[(1R)-1-(4-chlorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171294207
2-fluoro-5-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride
CID 171293650
1-[(1S)-3-methyl-1-phenylbut-3-enyl]piperazine;dihydrochloride
CID 171282917
5-[(1R)-1-piperazin-1-ylprop-2-enyl]-1H-indole
CID 171290434
1-[(1R)-1-(3-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171285907

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole?
The IUPAC name of 5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole (CID 171277843) is 5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole.
What is the SMILES notation for 5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole?
The canonical SMILES for 5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole is C=C(C)C[C@@H](c1ccc2[nH]ccc2c1)N1CCNCC1.
What is the InChIKey of 5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole?
The InChIKey is CNZLJASWRKPLGM-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H23N3/c1-13(2)11-17(20-9-7-18-8-10-20)15-3-4-16-14(12-15)5-6-19-16/h3-6,12,17-19H,1,7-11H2,2H3/t17-/m0/s1.
What are the key properties of 5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole?
5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole has a molecular weight of 269.39 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole is sourced from PubChem (CID 171277843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).