1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]benzo[cd]indol-2-one

C27H31N3O2 — CID 11407754

IUPAC1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]benzo[cd]indol-2-one
SMILESCOc1ccccc1N1CCN(CCCCCN2C(=O)c3cccc4cccc2c34)CC1
InChIInChI=1S/C27H31N3O2/c1-32-25-14-4-3-12-23(25)29-19-17-28(18-20-29)15-5-2-6-16-30-24-13-8-10-21-9-7-11-22(26(21)24)27(30)31/h3-4,7-14H,2,5-6,15-20H2,1H3
InChIKeyYNNABVPDZUANMA-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.80
Rot. Bonds8

About 1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]benzo[cd]indol-2-one

1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]benzo[cd]indol-2-one (PubChem CID 11407754) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]benzo[cd]indol-2-one
PubChem CID11407754
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]benzo[cd]indol-2-one
SMILESCOc1ccccc1N1CCN(CCCCCN2C(=O)c3cccc4cccc2c34)CC1
InChIInChI=1S/C27H31N3O2/c1-32-25-14-4-3-12-23(25)29-19-17-28(18-20-29)15-5-2-6-16-30-24-13-8-10-21-9-7-11-22(26(21)24)27(30)31/h3-4,7-14H,2,5-6,15-20H2,1H3
InChIKeyYNNABVPDZUANMA-UHFFFAOYSA-N
XLogP4.80
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.80
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-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]benzo[cd]indol-2-one?
The IUPAC name of 1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]benzo[cd]indol-2-one (CID 11407754) is 1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]benzo[cd]indol-2-one.
What is the SMILES notation for 1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]benzo[cd]indol-2-one?
The canonical SMILES for 1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]benzo[cd]indol-2-one is COc1ccccc1N1CCN(CCCCCN2C(=O)c3cccc4cccc2c34)CC1.
What is the InChIKey of 1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]benzo[cd]indol-2-one?
The InChIKey is YNNABVPDZUANMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-32-25-14-4-3-12-23(25)29-19-17-28(18-20-29)15-5-2-6-16-30-24-13-8-10-21-9-7-11-22(26(21)24)27(30)31/h3-4,7-14H,2,5-6,15-20H2,1H3.
What are the key properties of 1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]benzo[cd]indol-2-one?
1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]benzo[cd]indol-2-one has a molecular weight of 429.56 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]benzo[cd]indol-2-one is sourced from PubChem (CID 11407754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).