5-bromo-3-[(1S)-1-piperazin-1-ylethyl]-1H-indole

C14H18BrN3 — CID 95431731

IUPAC5-bromo-3-[(1S)-1-piperazin-1-ylethyl]-1H-indole
SMILESC[C@@H](c1c[nH]c2ccc(Br)cc12)N1CCNCC1
InChIInChI=1S/C14H18BrN3/c1-10(18-6-4-16-5-7-18)13-9-17-14-3-2-11(15)8-12(13)14/h2-3,8-10,16-17H,4-7H2,1H3/t10-/m0/s1
InChIKeyKGFYXHIQJHPAGS-JTQLQIEISA-N
MW308.22 g/mol
LogP2.90
Rot. Bonds2

About 5-bromo-3-[(1S)-1-piperazin-1-ylethyl]-1H-indole

5-bromo-3-[(1S)-1-piperazin-1-ylethyl]-1H-indole (PubChem CID 95431731) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 5-bromo-3-[(1S)-1-piperazin-1-ylethyl]-1H-indole.

Molecular Properties

Compound Name5-bromo-3-[(1S)-1-piperazin-1-ylethyl]-1H-indole
PubChem CID95431731
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name5-bromo-3-[(1S)-1-piperazin-1-ylethyl]-1H-indole
SMILESC[C@@H](c1c[nH]c2ccc(Br)cc12)N1CCNCC1
InChIInChI=1S/C14H18BrN3/c1-10(18-6-4-16-5-7-18)13-9-17-14-3-2-11(15)8-12(13)14/h2-3,8-10,16-17H,4-7H2,1H3/t10-/m0/s1
InChIKeyKGFYXHIQJHPAGS-JTQLQIEISA-N
XLogP2.90
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.90
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)-2,2-dimethyl-1-piperazin-1-ylpropyl]-1H-indole
CID 171278338
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
5-bromo-3-[(1S)-4-methyl-1-piperazin-1-ylpentyl]-1H-indole
CID 171310197
5-bromo-3-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-1H-indole;dihydrochloride
CID 171290964
5-bromo-3-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-1H-indole;dihydrochloride
CID 171290940
5-methoxy-3-[(1R)-1-piperazin-1-ylethyl]-1H-indole;dihydrochloride
CID 171286352
3-[(1R)-1-piperazin-1-ylethyl]-1H-indole;dihydrochloride
CID 171284996
5-bromo-3-[(R)-cyclobutyl(piperazin-1-yl)methyl]-1H-indole;dihydrochloride
CID 171290946
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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(1S)-1-piperazin-1-ylethyl]-1H-indole?
The IUPAC name of 5-bromo-3-[(1S)-1-piperazin-1-ylethyl]-1H-indole (CID 95431731) is 5-bromo-3-[(1S)-1-piperazin-1-ylethyl]-1H-indole.
What is the SMILES notation for 5-bromo-3-[(1S)-1-piperazin-1-ylethyl]-1H-indole?
The canonical SMILES for 5-bromo-3-[(1S)-1-piperazin-1-ylethyl]-1H-indole is C[C@@H](c1c[nH]c2ccc(Br)cc12)N1CCNCC1.
What is the InChIKey of 5-bromo-3-[(1S)-1-piperazin-1-ylethyl]-1H-indole?
The InChIKey is KGFYXHIQJHPAGS-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18BrN3/c1-10(18-6-4-16-5-7-18)13-9-17-14-3-2-11(15)8-12(13)14/h2-3,8-10,16-17H,4-7H2,1H3/t10-/m0/s1.
What are the key properties of 5-bromo-3-[(1S)-1-piperazin-1-ylethyl]-1H-indole?
5-bromo-3-[(1S)-1-piperazin-1-ylethyl]-1H-indole has a molecular weight of 308.22 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(1S)-1-piperazin-1-ylethyl]-1H-indole is sourced from PubChem (CID 95431731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).