5-bromo-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole;dihydrochloride

C18H28BrCl2N3 — CID 171307876

IUPAC5-bromo-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole;dihydrochloride
SMILESCCCCC[C@H](c1c[nH]c2ccc(Br)cc12)N1CCNCC1.Cl.Cl
InChIInChI=1S/C18H26BrN3.2ClH/c1-2-3-4-5-18(22-10-8-20-9-11-22)16-13-21-17-7-6-14(19)12-15(16)17;;/h6-7,12-13,18,20-21H,2-5,8-11H2,1H3;2*1H/t18-;;/m1../s1
InChIKeyJGTBLFQDGKWJQR-JPKZNVRTSA-N
MW437.25 g/mol
LogP5.30
Rot. Bonds6

About 5-bromo-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole;dihydrochloride

5-bromo-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole;dihydrochloride (PubChem CID 171307876) has the molecular formula C18H28BrCl2N3 and a molecular weight of 437.25 g/mol. Its IUPAC name is 5-bromo-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole;dihydrochloride.

Molecular Properties

Compound Name5-bromo-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole;dihydrochloride
PubChem CID171307876
Molecular FormulaC18H28BrCl2N3
Molecular Weight437.25 g/mol
Exact Mass435.08
IUPAC Name5-bromo-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole;dihydrochloride
SMILESCCCCC[C@H](c1c[nH]c2ccc(Br)cc12)N1CCNCC1.Cl.Cl
InChIInChI=1S/C18H26BrN3.2ClH/c1-2-3-4-5-18(22-10-8-20-9-11-22)16-13-21-17-7-6-14(19)12-15(16)17;;/h6-7,12-13,18,20-21H,2-5,8-11H2,1H3;2*1H/t18-;;/m1../s1
InChIKeyJGTBLFQDGKWJQR-JPKZNVRTSA-N
XLogP5.30
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.25
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-[(1R)-1-piperazin-1-ylpropyl]-1H-indole
CID 171290931
5-bromo-3-[(1S)-1-piperazin-1-ylpropyl]-1H-indole
CID 171278306
5-bromo-3-[(1S)-4-methyl-1-piperazin-1-ylpentyl]-1H-indole
CID 171310197
5-bromo-3-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-1H-indole;dihydrochloride
CID 171290940
5-bromo-3-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-1H-indole;dihydrochloride
CID 171278337
5-methoxy-3-[(1S)-1-piperazin-1-ylpentyl]-1H-indole
CID 171308695
(3R)-3-(5-bromo-1H-indol-3-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306846
1-[(1S)-1-(5-bromo-2-chlorophenyl)hexyl]piperazine;dihydrochloride
CID 171309040
5-bromo-2-[(1R)-1-piperazin-1-ylhexyl]phenol
CID 171307789
5-bromo-2-[(1S)-1-piperazin-1-ylhexyl]phenol
CID 171309087
5-bromo-3-[(1S)-1-piperazin-1-ylethyl]-1H-indole
CID 95431731
1-[(1R)-1-(2,5-dibromophenyl)pentyl]piperazine
CID 171308409

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole;dihydrochloride?
The IUPAC name of 5-bromo-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole;dihydrochloride (CID 171307876) is 5-bromo-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole;dihydrochloride.
What is the SMILES notation for 5-bromo-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole;dihydrochloride?
The canonical SMILES for 5-bromo-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole;dihydrochloride is CCCCC[C@H](c1c[nH]c2ccc(Br)cc12)N1CCNCC1.Cl.Cl.
What is the InChIKey of 5-bromo-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole;dihydrochloride?
The InChIKey is JGTBLFQDGKWJQR-JPKZNVRTSA-N. The full InChI is InChI=1S/C18H26BrN3.2ClH/c1-2-3-4-5-18(22-10-8-20-9-11-22)16-13-21-17-7-6-14(19)12-15(16)17;;/h6-7,12-13,18,20-21H,2-5,8-11H2,1H3;2*1H/t18-;;/m1../s1.
What are the key properties of 5-bromo-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole;dihydrochloride?
5-bromo-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole;dihydrochloride has a molecular weight of 437.25 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole;dihydrochloride is sourced from PubChem (CID 171307876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).