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

C28H34N2O2 — CID 10895284

IUPAC2a-[4-(4-acetyl-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESCC(=O)C1(c2ccccc2)CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1
InChIInChI=1S/C28H34N2O2/c1-21(31)27(23-11-3-2-4-12-23)16-19-30(20-17-27)18-6-5-14-28-15-8-10-22-9-7-13-24(25(22)28)29-26(28)32/h2-4,7,9,11-13H,5-6,8,10,14-20H2,1H3,(H,29,32)
InChIKeyXHJNHSYVMPSXGH-UHFFFAOYSA-N
MW430.59 g/mol
LogP5.01
Rot. Bonds7

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

2a-[4-(4-acetyl-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (PubChem CID 10895284) has the molecular formula C28H34N2O2 and a molecular weight of 430.59 g/mol. Its IUPAC name is 2a-[4-(4-acetyl-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.

Molecular Properties

Compound Name2a-[4-(4-acetyl-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
PubChem CID10895284
Molecular FormulaC28H34N2O2
Molecular Weight430.59 g/mol
Exact Mass430.26
IUPAC Name2a-[4-(4-acetyl-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESCC(=O)C1(c2ccccc2)CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1
InChIInChI=1S/C28H34N2O2/c1-21(31)27(23-11-3-2-4-12-23)16-19-30(20-17-27)18-6-5-14-28-15-8-10-22-9-7-13-24(25(22)28)29-26(28)32/h2-4,7,9,11-13H,5-6,8,10,14-20H2,1H3,(H,29,32)
InChIKeyXHJNHSYVMPSXGH-UHFFFAOYSA-N
XLogP5.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2a-[4-(4-acetyl-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[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 2a-[4-(4-acetyl-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The IUPAC name of 2a-[4-(4-acetyl-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (CID 10895284) is 2a-[4-(4-acetyl-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.
What is the SMILES notation for 2a-[4-(4-acetyl-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The canonical SMILES for 2a-[4-(4-acetyl-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is CC(=O)C1(c2ccccc2)CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1.
What is the InChIKey of 2a-[4-(4-acetyl-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The InChIKey is XHJNHSYVMPSXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O2/c1-21(31)27(23-11-3-2-4-12-23)16-19-30(20-17-27)18-6-5-14-28-15-8-10-22-9-7-13-24(25(22)28)29-26(28)32/h2-4,7,9,11-13H,5-6,8,10,14-20H2,1H3,(H,29,32).
What are the key properties of 2a-[4-(4-acetyl-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
2a-[4-(4-acetyl-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one has a molecular weight of 430.59 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2a-[4-(4-acetyl-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is sourced from PubChem (CID 10895284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).