1-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzo[cd]indol-2-one

C22H22N3O+ — CID 7394258

IUPAC1-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzo[cd]indol-2-one
SMILESO=C1c2cccc3cccc(c23)N1C[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H21N3O/c26-22-19-10-4-6-17-7-5-11-20(21(17)19)25(22)16-23-12-14-24(15-13-23)18-8-2-1-3-9-18/h1-11H,12-16H2/p+1
InChIKeyHHLXWWGXRNICGT-UHFFFAOYSA-O
MW344.44 g/mol
LogP2.16
Rot. Bonds3

About 1-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzo[cd]indol-2-one

1-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzo[cd]indol-2-one (PubChem CID 7394258) has the molecular formula C22H22N3O+ and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzo[cd]indol-2-one
PubChem CID7394258
Molecular FormulaC22H22N3O+
Molecular Weight344.44 g/mol
Exact Mass344.18
IUPAC Name1-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzo[cd]indol-2-one
SMILESO=C1c2cccc3cccc(c23)N1C[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H21N3O/c26-22-19-10-4-6-17-7-5-11-20(21(17)19)25(22)16-23-12-14-24(15-13-23)18-8-2-1-3-9-18/h1-11H,12-16H2/p+1
InChIKeyHHLXWWGXRNICGT-UHFFFAOYSA-O
XLogP2.16
TPSA27.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]isoindole-1,3-dione
CID 8597983
1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzo[cd]indol-2-one
CID 9170768
1-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]benzo[cd]indol-2-one
CID 4219905
1-[3-(2-oxobenzo[cd]indol-1-yl)propyl]benzo[cd]indol-2-one
CID 15023408
1-(piperidin-1-ylmethyl)benzo[cd]indol-2-one
CID 722274
1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]benzo[cd]indol-2-one
CID 9330473
1-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one
CID 155516282
1-(3-pyrrolidin-1-ylpropyl)benzo[cd]indol-2-one
CID 116619002
1-[[4-[(2,3-dioxoindol-1-yl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione
CID 7024887
1-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]benzo[cd]indol-2-one
CID 155552799
1-(2-morpholin-4-yl-2-oxoethyl)benzo[cd]indol-2-one
CID 894146
2-[(2-oxobenzo[cd]indol-1-yl)methylamino]benzoic acid
CID 4737279

Frequently Asked Questions

What is the IUPAC name of 1-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzo[cd]indol-2-one?
The IUPAC name of 1-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzo[cd]indol-2-one (CID 7394258) is 1-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzo[cd]indol-2-one.
What is the SMILES notation for 1-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzo[cd]indol-2-one?
The canonical SMILES for 1-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzo[cd]indol-2-one is O=C1c2cccc3cccc(c23)N1C[NH+]1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzo[cd]indol-2-one?
The InChIKey is HHLXWWGXRNICGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21N3O/c26-22-19-10-4-6-17-7-5-11-20(21(17)19)25(22)16-23-12-14-24(15-13-23)18-8-2-1-3-9-18/h1-11H,12-16H2/p+1.
What are the key properties of 1-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzo[cd]indol-2-one?
1-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzo[cd]indol-2-one has a molecular weight of 344.44 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzo[cd]indol-2-one is sourced from PubChem (CID 7394258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).