1-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one

C28H33N3O2 — CID 155516282

IUPAC1-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one
SMILESCOc1ccc(N2CCN(CCCCCCN3C(=O)c4cccc5cccc3c45)CC2)cc1
InChIInChI=1S/C28H33N3O2/c1-33-24-14-12-23(13-15-24)30-20-18-29(19-21-30)16-4-2-3-5-17-31-26-11-7-9-22-8-6-10-25(27(22)26)28(31)32/h6-15H,2-5,16-21H2,1H3
InChIKeyXPJNHBUTMFYRJT-UHFFFAOYSA-N
MW443.59 g/mol
LogP5.19
Rot. Bonds9

About 1-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one

1-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one (PubChem CID 155516282) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one
PubChem CID155516282
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name1-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one
SMILESCOc1ccc(N2CCN(CCCCCCN3C(=O)c4cccc5cccc3c45)CC2)cc1
InChIInChI=1S/C28H33N3O2/c1-33-24-14-12-23(13-15-24)30-20-18-29(19-21-30)16-4-2-3-5-17-31-26-11-7-9-22-8-6-10-25(27(22)26)28(31)32/h6-15H,2-5,16-21H2,1H3
InChIKeyXPJNHBUTMFYRJT-UHFFFAOYSA-N
XLogP5.19
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]benzo[cd]indol-2-one
CID 155552799
2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione
CID 164621183
1-(3-pyrrolidin-1-ylpropyl)benzo[cd]indol-2-one
CID 116619002
1-[2-(4-methoxyphenoxy)ethyl]benzo[cd]indol-2-one
CID 7894088
2-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione
CID 12965902
1-[3-(2-oxobenzo[cd]indol-1-yl)propyl]benzo[cd]indol-2-one
CID 15023408
2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione
CID 139959232
2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione;hydrochloride
CID 16752492
1-[4-(9H-fluoren-9-yl)butyl]-4-(4-methoxyphenyl)piperazine
CID 139945708
1-(4-hydroxybutyl)benzo[cd]indol-2-one
CID 43509847
N-[1-(4-methoxyphenoxy)propan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 132665568
4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-amine;hydrochloride
CID 68547015

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one?
The IUPAC name of 1-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one (CID 155516282) is 1-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one.
What is the SMILES notation for 1-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one?
The canonical SMILES for 1-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one is COc1ccc(N2CCN(CCCCCCN3C(=O)c4cccc5cccc3c45)CC2)cc1.
What is the InChIKey of 1-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one?
The InChIKey is XPJNHBUTMFYRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-33-24-14-12-23(13-15-24)30-20-18-29(19-21-30)16-4-2-3-5-17-31-26-11-7-9-22-8-6-10-25(27(22)26)28(31)32/h6-15H,2-5,16-21H2,1H3.
What are the key properties of 1-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one?
1-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one has a molecular weight of 443.59 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one is sourced from PubChem (CID 155516282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).