1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-3H-indol-2-one;dihydrochloride

C21H26BrCl2N3O — CID 23363928

IUPAC1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-3H-indol-2-one;dihydrochloride
SMILESCl.Cl.O=C1Cc2cc(Br)ccc2N1CCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H24BrN3O.2ClH/c22-19-6-7-20-18(14-19)15-21(26)25(20)13-12-23-8-10-24(11-9-23)16-17-4-2-1-3-5-17;;/h1-7,14H,8-13,15-16H2;2*1H
InChIKeyOSGQMYUXOLCWCT-UHFFFAOYSA-N
MW487.27 g/mol
LogP4.00
Rot. Bonds5

About 1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-3H-indol-2-one;dihydrochloride

1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-3H-indol-2-one;dihydrochloride (PubChem CID 23363928) has the molecular formula C21H26BrCl2N3O and a molecular weight of 487.27 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-3H-indol-2-one;dihydrochloride.

Molecular Properties

Compound Name1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-3H-indol-2-one;dihydrochloride
PubChem CID23363928
Molecular FormulaC21H26BrCl2N3O
Molecular Weight487.27 g/mol
Exact Mass485.06
IUPAC Name1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-3H-indol-2-one;dihydrochloride
SMILESCl.Cl.O=C1Cc2cc(Br)ccc2N1CCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H24BrN3O.2ClH/c22-19-6-7-20-18(14-19)15-21(26)25(20)13-12-23-8-10-24(11-9-23)16-17-4-2-1-3-5-17;;/h1-7,14H,8-13,15-16H2;2*1H
InChIKeyOSGQMYUXOLCWCT-UHFFFAOYSA-N
XLogP4.00
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.27
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-methoxy-3H-indol-2-one
CID 23363964
5-ethyl-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-3H-indol-2-one;dihydrochloride
CID 23363972
1-benzyl-7-bromo-5H-4,1-benzoxazepin-2-one
CID 154827514
2-(4-benzylpiperazin-1-yl)-5-bromophenol
CID 46737219
2-(4-benzylpiperazin-1-yl)-5-bromoaniline
CID 11544746
1-benzyl-4-(4-bromo-2-fluorophenyl)piperazine
CID 130302892
5-bromo-1-phenyl-3H-indol-2-one
CID 139061933
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-benzyl-2-oxo-3H-indole-5-carboxamide
CID 122479775
6-bromo-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3,4-dihydroquinolin-2-one
CID 10766500
1-(4-benzylpiperazin-1-yl)-2-(3-bromophenyl)ethanone
CID 100698276
(3S)-3-(4-benzylpiperazin-1-yl)-1-(2-bromo-4-methylphenyl)pyrrolidine-2,5-dione
CID 51621006

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-3H-indol-2-one;dihydrochloride?
The IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-3H-indol-2-one;dihydrochloride (CID 23363928) is 1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-3H-indol-2-one;dihydrochloride.
What is the SMILES notation for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-3H-indol-2-one;dihydrochloride?
The canonical SMILES for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-3H-indol-2-one;dihydrochloride is Cl.Cl.O=C1Cc2cc(Br)ccc2N1CCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-3H-indol-2-one;dihydrochloride?
The InChIKey is OSGQMYUXOLCWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O.2ClH/c22-19-6-7-20-18(14-19)15-21(26)25(20)13-12-23-8-10-24(11-9-23)16-17-4-2-1-3-5-17;;/h1-7,14H,8-13,15-16H2;2*1H.
What are the key properties of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-3H-indol-2-one;dihydrochloride?
1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-3H-indol-2-one;dihydrochloride has a molecular weight of 487.27 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-3H-indol-2-one;dihydrochloride is sourced from PubChem (CID 23363928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).