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

C29H35N3O2 — CID 155567307

IUPAC1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one
SMILESCCOc1ccccc1N1CCN(CCCCCCN2C(=O)c3cccc4cccc2c34)CC1
InChIInChI=1S/C29H35N3O2/c1-2-34-27-16-6-5-14-25(27)31-21-19-30(20-22-31)17-7-3-4-8-18-32-26-15-10-12-23-11-9-13-24(28(23)26)29(32)33/h5-6,9-16H,2-4,7-8,17-22H2,1H3
InChIKeyFJGNCKIPBKWGFB-UHFFFAOYSA-N
MW457.62 g/mol
LogP5.58
Rot. Bonds10

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

1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one (PubChem CID 155567307) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one
PubChem CID155567307
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC Name1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one
SMILESCCOc1ccccc1N1CCN(CCCCCCN2C(=O)c3cccc4cccc2c34)CC1
InChIInChI=1S/C29H35N3O2/c1-2-34-27-16-6-5-14-25(27)31-21-19-30(20-22-31)17-7-3-4-8-18-32-26-15-10-12-23-11-9-13-24(28(23)26)29(32)33/h5-6,9-16H,2-4,7-8,17-22H2,1H3
InChIKeyFJGNCKIPBKWGFB-UHFFFAOYSA-N
XLogP5.58
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 55.58
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-ethoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one?
The IUPAC name of 1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one (CID 155567307) is 1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one.
What is the SMILES notation for 1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one?
The canonical SMILES for 1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one is CCOc1ccccc1N1CCN(CCCCCCN2C(=O)c3cccc4cccc2c34)CC1.
What is the InChIKey of 1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one?
The InChIKey is FJGNCKIPBKWGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-2-34-27-16-6-5-14-25(27)31-21-19-30(20-22-31)17-7-3-4-8-18-32-26-15-10-12-23-11-9-13-24(28(23)26)29(32)33/h5-6,9-16H,2-4,7-8,17-22H2,1H3.
What are the key properties of 1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one?
1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one has a molecular weight of 457.62 g/mol, XLogP of 5.58, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one is sourced from PubChem (CID 155567307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).