5-bromo-3-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-1H-indole;dihydrochloride

C17H26BrCl2N3 — CID 171278337

IUPAC5-bromo-3-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-1H-indole;dihydrochloride
SMILESCC(C)C[C@@H](c1c[nH]c2ccc(Br)cc12)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H24BrN3.2ClH/c1-12(2)9-17(21-7-5-19-6-8-21)15-11-20-16-4-3-13(18)10-14(15)16;;/h3-4,10-12,17,19-20H,5-9H2,1-2H3;2*1H/t17-;;/m0../s1
InChIKeyRZKIAPHOEIYSLQ-RMRYJAPISA-N
MW423.23 g/mol
LogP4.77
Rot. Bonds4

About 5-bromo-3-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-1H-indole;dihydrochloride

5-bromo-3-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-1H-indole;dihydrochloride (PubChem CID 171278337) has the molecular formula C17H26BrCl2N3 and a molecular weight of 423.23 g/mol. Its IUPAC name is 5-bromo-3-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-1H-indole;dihydrochloride.

Molecular Properties

Compound Name5-bromo-3-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-1H-indole;dihydrochloride
PubChem CID171278337
Molecular FormulaC17H26BrCl2N3
Molecular Weight423.23 g/mol
Exact Mass421.07
IUPAC Name5-bromo-3-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-1H-indole;dihydrochloride
SMILESCC(C)C[C@@H](c1c[nH]c2ccc(Br)cc12)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H24BrN3.2ClH/c1-12(2)9-17(21-7-5-19-6-8-21)15-11-20-16-4-3-13(18)10-14(15)16;;/h3-4,10-12,17,19-20H,5-9H2,1-2H3;2*1H/t17-;;/m0../s1
InChIKeyRZKIAPHOEIYSLQ-RMRYJAPISA-N
XLogP4.77
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.23
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-3-[(1S)-4-methyl-1-piperazin-1-ylpentyl]-1H-indole
CID 171310197
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)-2-fluoro-1-piperazin-1-ylethyl]-1H-indole;dihydrochloride
CID 171290940
5-bromo-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole;dihydrochloride
CID 171307876
(3R)-3-(5-bromo-1H-indol-3-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306846
5-bromo-3-[(1S)-1-piperazin-1-ylethyl]-1H-indole
CID 95431731
5-bromo-3-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-1H-indole;dihydrochloride
CID 171290964
4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171285516
1-[(1S)-1-(5-bromo-2-chlorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171276906
5-bromo-3-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-1H-indole
CID 171278338
4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171285515

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-1H-indole;dihydrochloride?
The IUPAC name of 5-bromo-3-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-1H-indole;dihydrochloride (CID 171278337) is 5-bromo-3-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-1H-indole;dihydrochloride.
What is the SMILES notation for 5-bromo-3-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-1H-indole;dihydrochloride?
The canonical SMILES for 5-bromo-3-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-1H-indole;dihydrochloride is CC(C)C[C@@H](c1c[nH]c2ccc(Br)cc12)N1CCNCC1.Cl.Cl.
What is the InChIKey of 5-bromo-3-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-1H-indole;dihydrochloride?
The InChIKey is RZKIAPHOEIYSLQ-RMRYJAPISA-N. The full InChI is InChI=1S/C17H24BrN3.2ClH/c1-12(2)9-17(21-7-5-19-6-8-21)15-11-20-16-4-3-13(18)10-14(15)16;;/h3-4,10-12,17,19-20H,5-9H2,1-2H3;2*1H/t17-;;/m0../s1.
What are the key properties of 5-bromo-3-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-1H-indole;dihydrochloride?
5-bromo-3-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-1H-indole;dihydrochloride has a molecular weight of 423.23 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-1H-indole;dihydrochloride is sourced from PubChem (CID 171278337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).