5-bromo-3-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-1H-indole;dihydrochloride

C14H19BrCl2FN3 — CID 171290940

IUPAC5-bromo-3-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-1H-indole;dihydrochloride
SMILESCl.Cl.FC[C@H](c1c[nH]c2ccc(Br)cc12)N1CCNCC1
InChIInChI=1S/C14H17BrFN3.2ClH/c15-10-1-2-13-11(7-10)12(9-18-13)14(8-16)19-5-3-17-4-6-19;;/h1-2,7,9,14,17-18H,3-6,8H2;2*1H/t14-;;/m1../s1
InChIKeyVMLKKNGYWVUCIC-FMOMHUKBSA-N
MW399.14 g/mol
LogP3.69
Rot. Bonds3

About 5-bromo-3-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-1H-indole;dihydrochloride

5-bromo-3-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-1H-indole;dihydrochloride (PubChem CID 171290940) has the molecular formula C14H19BrCl2FN3 and a molecular weight of 399.14 g/mol. Its IUPAC name is 5-bromo-3-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-1H-indole;dihydrochloride.

Molecular Properties

Compound Name5-bromo-3-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-1H-indole;dihydrochloride
PubChem CID171290940
Molecular FormulaC14H19BrCl2FN3
Molecular Weight399.14 g/mol
Exact Mass397.01
IUPAC Name5-bromo-3-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-1H-indole;dihydrochloride
SMILESCl.Cl.FC[C@H](c1c[nH]c2ccc(Br)cc12)N1CCNCC1
InChIInChI=1S/C14H17BrFN3.2ClH/c15-10-1-2-13-11(7-10)12(9-18-13)14(8-16)19-5-3-17-4-6-19;;/h1-2,7,9,14,17-18H,3-6,8H2;2*1H/t14-;;/m1../s1
InChIKeyVMLKKNGYWVUCIC-FMOMHUKBSA-N
XLogP3.69
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.14
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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)-3-methyl-1-piperazin-1-ylbutyl]-1H-indole;dihydrochloride
CID 171278337
(3R)-3-(5-bromo-1H-indol-3-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306846
5-bromo-3-[(1S)-4-methyl-1-piperazin-1-ylpentyl]-1H-indole
CID 171310197
5-bromo-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole;dihydrochloride
CID 171307876
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
5-bromo-3-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-1H-indole
CID 171278338
5-bromo-3-[(R)-cyclobutyl(piperazin-1-yl)methyl]-1H-indole;dihydrochloride
CID 171290946
5-bromo-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171277414
5-bromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171181875

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-1H-indole;dihydrochloride?
The IUPAC name of 5-bromo-3-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-1H-indole;dihydrochloride (CID 171290940) is 5-bromo-3-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-1H-indole;dihydrochloride.
What is the SMILES notation for 5-bromo-3-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-1H-indole;dihydrochloride?
The canonical SMILES for 5-bromo-3-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-1H-indole;dihydrochloride is Cl.Cl.FC[C@H](c1c[nH]c2ccc(Br)cc12)N1CCNCC1.
What is the InChIKey of 5-bromo-3-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-1H-indole;dihydrochloride?
The InChIKey is VMLKKNGYWVUCIC-FMOMHUKBSA-N. The full InChI is InChI=1S/C14H17BrFN3.2ClH/c15-10-1-2-13-11(7-10)12(9-18-13)14(8-16)19-5-3-17-4-6-19;;/h1-2,7,9,14,17-18H,3-6,8H2;2*1H/t14-;;/m1../s1.
What are the key properties of 5-bromo-3-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-1H-indole;dihydrochloride?
5-bromo-3-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-1H-indole;dihydrochloride has a molecular weight of 399.14 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-1H-indole;dihydrochloride is sourced from PubChem (CID 171290940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).