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

C16H23Cl2N3 — CID 171277858

IUPAC6-[(1S)-1-piperazin-1-ylbut-3-enyl]-1H-indole;dihydrochloride
SMILESC=CC[C@@H](c1ccc2cc[nH]c2c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H21N3.2ClH/c1-2-3-16(19-10-8-17-9-11-19)14-5-4-13-6-7-18-15(13)12-14;;/h2,4-7,12,16-18H,1,3,8-11H2;2*1H/t16-;;/m0../s1
InChIKeyFGHQMSAFECZSDP-SQKCAUCHSA-N
MW328.29 g/mol
LogP3.53
Rot. Bonds4

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

6-[(1S)-1-piperazin-1-ylbut-3-enyl]-1H-indole;dihydrochloride (PubChem CID 171277858) has the molecular formula C16H23Cl2N3 and a molecular weight of 328.29 g/mol. Its IUPAC name is 6-[(1S)-1-piperazin-1-ylbut-3-enyl]-1H-indole;dihydrochloride.

Molecular Properties

Compound Name6-[(1S)-1-piperazin-1-ylbut-3-enyl]-1H-indole;dihydrochloride
PubChem CID171277858
Molecular FormulaC16H23Cl2N3
Molecular Weight328.29 g/mol
Exact Mass327.13
IUPAC Name6-[(1S)-1-piperazin-1-ylbut-3-enyl]-1H-indole;dihydrochloride
SMILESC=CC[C@@H](c1ccc2cc[nH]c2c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H21N3.2ClH/c1-2-3-16(19-10-8-17-9-11-19)14-5-4-13-6-7-18-15(13)12-14;;/h2,4-7,12,16-18H,1,3,8-11H2;2*1H/t16-;;/m0../s1
InChIKeyFGHQMSAFECZSDP-SQKCAUCHSA-N
XLogP3.53
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 53.53
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

(3S)-3-(1H-indol-6-yl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189591
6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-1H-indole;dihydrochloride
CID 171277884
6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]-1H-indole;dihydrochloride
CID 171303683
6-[(1R)-1-piperazin-1-ylpentyl]-1H-indole;dihydrochloride
CID 171307830
1-[(1R)-1-(3,4-dichlorophenyl)but-3-enyl]piperazine
CID 171287548
6-[(1S)-1-piperazin-1-ylethyl]-1H-indole;dihydrochloride
CID 171277846
1-[(1S)-1-(3-fluoro-4-methylphenyl)but-3-enyl]piperazine;hydrochloride
CID 171164286
1-[(1R)-1-(4-methylphenyl)but-3-enyl]piperazine
CID 171294160
6-[(1S)-1-piperazin-1-ylethyl]-1H-indole
CID 171277845
1-[(1S)-1-(4-ethylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171281149
1-[(1R)-1-(3-bromo-4-fluorophenyl)but-3-enyl]piperazine
CID 171168658
1-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171169186

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-piperazin-1-ylbut-3-enyl]-1H-indole;dihydrochloride?
The IUPAC name of 6-[(1S)-1-piperazin-1-ylbut-3-enyl]-1H-indole;dihydrochloride (CID 171277858) is 6-[(1S)-1-piperazin-1-ylbut-3-enyl]-1H-indole;dihydrochloride.
What is the SMILES notation for 6-[(1S)-1-piperazin-1-ylbut-3-enyl]-1H-indole;dihydrochloride?
The canonical SMILES for 6-[(1S)-1-piperazin-1-ylbut-3-enyl]-1H-indole;dihydrochloride is C=CC[C@@H](c1ccc2cc[nH]c2c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 6-[(1S)-1-piperazin-1-ylbut-3-enyl]-1H-indole;dihydrochloride?
The InChIKey is FGHQMSAFECZSDP-SQKCAUCHSA-N. The full InChI is InChI=1S/C16H21N3.2ClH/c1-2-3-16(19-10-8-17-9-11-19)14-5-4-13-6-7-18-15(13)12-14;;/h2,4-7,12,16-18H,1,3,8-11H2;2*1H/t16-;;/m0../s1.
What are the key properties of 6-[(1S)-1-piperazin-1-ylbut-3-enyl]-1H-indole;dihydrochloride?
6-[(1S)-1-piperazin-1-ylbut-3-enyl]-1H-indole;dihydrochloride has a molecular weight of 328.29 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-piperazin-1-ylbut-3-enyl]-1H-indole;dihydrochloride is sourced from PubChem (CID 171277858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).