2a-[4-(4-phenylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

C25H31N3O — CID 10500557

IUPAC2a-[4-(4-phenylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESO=C1Nc2cccc3c2C1(CCCCN1CCN(c2ccccc2)CC1)CCC3
InChIInChI=1S/C25H31N3O/c29-24-25(14-7-9-20-8-6-12-22(26-24)23(20)25)13-4-5-15-27-16-18-28(19-17-27)21-10-2-1-3-11-21/h1-3,6,8,10-12H,4-5,7,9,13-19H2,(H,26,29)
InChIKeyOSNLZQMWBCDMGV-UHFFFAOYSA-N
MW389.54 g/mol
LogP4.21
Rot. Bonds6

About 2a-[4-(4-phenylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

2a-[4-(4-phenylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (PubChem CID 10500557) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is 2a-[4-(4-phenylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.

Molecular Properties

Compound Name2a-[4-(4-phenylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
PubChem CID10500557
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name2a-[4-(4-phenylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESO=C1Nc2cccc3c2C1(CCCCN1CCN(c2ccccc2)CC1)CCC3
InChIInChI=1S/C25H31N3O/c29-24-25(14-7-9-20-8-6-12-22(26-24)23(20)25)13-4-5-15-27-16-18-28(19-17-27)21-10-2-1-3-11-21/h1-3,6,8,10-12H,4-5,7,9,13-19H2,(H,26,29)
InChIKeyOSNLZQMWBCDMGV-UHFFFAOYSA-N
XLogP4.21
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2a-[4-(4-phenylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The IUPAC name of 2a-[4-(4-phenylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (CID 10500557) is 2a-[4-(4-phenylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.
What is the SMILES notation for 2a-[4-(4-phenylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The canonical SMILES for 2a-[4-(4-phenylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is O=C1Nc2cccc3c2C1(CCCCN1CCN(c2ccccc2)CC1)CCC3.
What is the InChIKey of 2a-[4-(4-phenylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The InChIKey is OSNLZQMWBCDMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O/c29-24-25(14-7-9-20-8-6-12-22(26-24)23(20)25)13-4-5-15-27-16-18-28(19-17-27)21-10-2-1-3-11-21/h1-3,6,8,10-12H,4-5,7,9,13-19H2,(H,26,29).
What are the key properties of 2a-[4-(4-phenylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
2a-[4-(4-phenylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one has a molecular weight of 389.54 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2a-[4-(4-phenylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is sourced from PubChem (CID 10500557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).