2-[4-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]piperazin-1-yl]benzamide

C26H32N4O2 — CID 15542627

IUPAC2-[4-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]piperazin-1-yl]benzamide
SMILESNC(=O)c1ccccc1N1CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1
InChIInChI=1S/C26H32N4O2/c27-24(31)20-9-1-2-11-22(20)30-17-15-29(16-18-30)14-4-3-12-26-13-6-8-19-7-5-10-21(23(19)26)28-25(26)32/h1-2,5,7,9-11H,3-4,6,8,12-18H2,(H2,27,31)(H,28,32)
InChIKeyMAWMLRNFZVOZSV-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.30
Rot. Bonds7

About 2-[4-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]piperazin-1-yl]benzamide

2-[4-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]piperazin-1-yl]benzamide (PubChem CID 15542627) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 2-[4-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound Name2-[4-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]piperazin-1-yl]benzamide
PubChem CID15542627
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name2-[4-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]piperazin-1-yl]benzamide
SMILESNC(=O)c1ccccc1N1CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1
InChIInChI=1S/C26H32N4O2/c27-24(31)20-9-1-2-11-22(20)30-17-15-29(16-18-30)14-4-3-12-26-13-6-8-19-7-5-10-21(23(19)26)28-25(26)32/h1-2,5,7,9-11H,3-4,6,8,12-18H2,(H2,27,31)(H,28,32)
InChIKeyMAWMLRNFZVOZSV-UHFFFAOYSA-N
XLogP3.30
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.30
H-Bond Donors ≤ 52
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 2-[4-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]piperazin-1-yl]benzamide?
The IUPAC name of 2-[4-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]piperazin-1-yl]benzamide (CID 15542627) is 2-[4-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]piperazin-1-yl]benzamide.
What is the SMILES notation for 2-[4-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]piperazin-1-yl]benzamide?
The canonical SMILES for 2-[4-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]piperazin-1-yl]benzamide is NC(=O)c1ccccc1N1CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1.
What is the InChIKey of 2-[4-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]piperazin-1-yl]benzamide?
The InChIKey is MAWMLRNFZVOZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c27-24(31)20-9-1-2-11-22(20)30-17-15-29(16-18-30)14-4-3-12-26-13-6-8-19-7-5-10-21(23(19)26)28-25(26)32/h1-2,5,7,9-11H,3-4,6,8,12-18H2,(H2,27,31)(H,28,32).
What are the key properties of 2-[4-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]piperazin-1-yl]benzamide?
2-[4-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]piperazin-1-yl]benzamide has a molecular weight of 432.57 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 15542627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).