(3R)-3-(5-bromo-1H-indol-3-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

C15H19BrCl2N4 — CID 171306846

IUPAC(3R)-3-(5-bromo-1H-indol-3-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@H](c1c[nH]c2ccc(Br)cc12)N1CCNCC1
InChIInChI=1S/C15H17BrN4.2ClH/c16-11-1-2-14-12(9-11)13(10-19-14)15(3-4-17)20-7-5-18-6-8-20;;/h1-2,9-10,15,18-19H,3,5-8H2;2*1H/t15-;;/m1../s1
InChIKeyVKYGFUNPECRJBN-QCUBGVIVSA-N
MW406.16 g/mol
LogP3.63
Rot. Bonds3

About (3R)-3-(5-bromo-1H-indol-3-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

(3R)-3-(5-bromo-1H-indol-3-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171306846) has the molecular formula C15H19BrCl2N4 and a molecular weight of 406.16 g/mol. Its IUPAC name is (3R)-3-(5-bromo-1H-indol-3-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3R)-3-(5-bromo-1H-indol-3-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171306846
Molecular FormulaC15H19BrCl2N4
Molecular Weight406.16 g/mol
Exact Mass404.02
IUPAC Name(3R)-3-(5-bromo-1H-indol-3-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@H](c1c[nH]c2ccc(Br)cc12)N1CCNCC1
InChIInChI=1S/C15H17BrN4.2ClH/c16-11-1-2-14-12(9-11)13(10-19-14)15(3-4-17)20-7-5-18-6-8-20;;/h1-2,9-10,15,18-19H,3,5-8H2;2*1H/t15-;;/m1../s1
InChIKeyVKYGFUNPECRJBN-QCUBGVIVSA-N
XLogP3.63
TPSA54.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.16
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-3-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-1H-indole;dihydrochloride
CID 171290940
5-bromo-3-[(1S)-1-piperazin-1-ylpropyl]-1H-indole
CID 171278306
5-bromo-3-[(1R)-1-piperazin-1-ylpropyl]-1H-indole
CID 171290931
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)-1-piperazin-1-ylhexyl]-1H-indole;dihydrochloride
CID 171307876
(3R)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306792
(3S)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306047
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
(3R)-3-(4-bromophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306575
5-bromo-3-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-1H-indole
CID 171278338

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-bromo-1H-indol-3-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3R)-3-(5-bromo-1H-indol-3-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171306846) is (3R)-3-(5-bromo-1H-indol-3-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3R)-3-(5-bromo-1H-indol-3-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3R)-3-(5-bromo-1H-indol-3-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is Cl.Cl.N#CC[C@H](c1c[nH]c2ccc(Br)cc12)N1CCNCC1.
What is the InChIKey of (3R)-3-(5-bromo-1H-indol-3-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is VKYGFUNPECRJBN-QCUBGVIVSA-N. The full InChI is InChI=1S/C15H17BrN4.2ClH/c16-11-1-2-14-12(9-11)13(10-19-14)15(3-4-17)20-7-5-18-6-8-20;;/h1-2,9-10,15,18-19H,3,5-8H2;2*1H/t15-;;/m1../s1.
What are the key properties of (3R)-3-(5-bromo-1H-indol-3-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3R)-3-(5-bromo-1H-indol-3-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride has a molecular weight of 406.16 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5-bromo-1H-indol-3-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171306846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).