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

C28H33N3O2 — CID 11362758

IUPAC1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one
SMILESCOc1ccccc1N1CCN(CCCCCCN2C(=O)c3cccc4cccc2c34)CC1
InChIInChI=1S/C28H33N3O2/c1-33-26-15-5-4-13-24(26)30-20-18-29(19-21-30)16-6-2-3-7-17-31-25-14-9-11-22-10-8-12-23(27(22)25)28(31)32/h4-5,8-15H,2-3,6-7,16-21H2,1H3
InChIKeyHVGWHFXADVNOLS-UHFFFAOYSA-N
MW443.59 g/mol
LogP5.19
Rot. Bonds9

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

1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one (PubChem CID 11362758) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one
PubChem CID11362758
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one
SMILESCOc1ccccc1N1CCN(CCCCCCN2C(=O)c3cccc4cccc2c34)CC1
InChIInChI=1S/C28H33N3O2/c1-33-26-15-5-4-13-24(26)30-20-18-29(19-21-30)16-6-2-3-7-17-31-25-14-9-11-22-10-8-12-23(27(22)25)28(31)32/h4-5,8-15H,2-3,6-7,16-21H2,1H3
InChIKeyHVGWHFXADVNOLS-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one?
The IUPAC name of 1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one (CID 11362758) is 1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one.
What is the SMILES notation for 1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one?
The canonical SMILES for 1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one is COc1ccccc1N1CCN(CCCCCCN2C(=O)c3cccc4cccc2c34)CC1.
What is the InChIKey of 1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one?
The InChIKey is HVGWHFXADVNOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-33-26-15-5-4-13-24(26)30-20-18-29(19-21-30)16-6-2-3-7-17-31-25-14-9-11-22-10-8-12-23(27(22)25)28(31)32/h4-5,8-15H,2-3,6-7,16-21H2,1H3.
What are the key properties of 1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one?
1-[6-[4-(2-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-(2-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one is sourced from PubChem (CID 11362758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).