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

C27H31N3O — CID 11246968

IUPAC1-[6-(4-phenylpiperazin-1-yl)hexyl]benzo[cd]indol-2-one
SMILESO=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H31N3O/c31-27-24-14-8-10-22-11-9-15-25(26(22)24)30(27)17-7-2-1-6-16-28-18-20-29(21-19-28)23-12-4-3-5-13-23/h3-5,8-15H,1-2,6-7,16-21H2
InChIKeySIIBKYDOXOJKRD-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.18
Rot. Bonds8

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

1-[6-(4-phenylpiperazin-1-yl)hexyl]benzo[cd]indol-2-one (PubChem CID 11246968) has the molecular formula C27H31N3O and a molecular weight of 413.56 g/mol. Its IUPAC name is 1-[6-(4-phenylpiperazin-1-yl)hexyl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-[6-(4-phenylpiperazin-1-yl)hexyl]benzo[cd]indol-2-one
PubChem CID11246968
Molecular FormulaC27H31N3O
Molecular Weight413.56 g/mol
Exact Mass413.25
IUPAC Name1-[6-(4-phenylpiperazin-1-yl)hexyl]benzo[cd]indol-2-one
SMILESO=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H31N3O/c31-27-24-14-8-10-22-11-9-15-25(26(22)24)30(27)17-7-2-1-6-16-28-18-20-29(21-19-28)23-12-4-3-5-13-23/h3-5,8-15H,1-2,6-7,16-21H2
InChIKeySIIBKYDOXOJKRD-UHFFFAOYSA-N
XLogP5.18
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[6-(4-phenylpiperazin-1-yl)hexyl]benzo[cd]indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-phenylpiperazin-1-yl)hexyl]benzo[cd]indol-2-one?
The IUPAC name of 1-[6-(4-phenylpiperazin-1-yl)hexyl]benzo[cd]indol-2-one (CID 11246968) is 1-[6-(4-phenylpiperazin-1-yl)hexyl]benzo[cd]indol-2-one.
What is the SMILES notation for 1-[6-(4-phenylpiperazin-1-yl)hexyl]benzo[cd]indol-2-one?
The canonical SMILES for 1-[6-(4-phenylpiperazin-1-yl)hexyl]benzo[cd]indol-2-one is O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[6-(4-phenylpiperazin-1-yl)hexyl]benzo[cd]indol-2-one?
The InChIKey is SIIBKYDOXOJKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O/c31-27-24-14-8-10-22-11-9-15-25(26(22)24)30(27)17-7-2-1-6-16-28-18-20-29(21-19-28)23-12-4-3-5-13-23/h3-5,8-15H,1-2,6-7,16-21H2.
What are the key properties of 1-[6-(4-phenylpiperazin-1-yl)hexyl]benzo[cd]indol-2-one?
1-[6-(4-phenylpiperazin-1-yl)hexyl]benzo[cd]indol-2-one has a molecular weight of 413.56 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-phenylpiperazin-1-yl)hexyl]benzo[cd]indol-2-one is sourced from PubChem (CID 11246968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).