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

C26H32N2O2 — CID 11058564

IUPAC2a-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESO=C1Nc2cccc3c2C1(CCCCN1CCC(O)(c2ccccc2)CC1)CCC3
InChIInChI=1S/C26H32N2O2/c29-24-25(14-7-9-20-8-6-12-22(27-24)23(20)25)13-4-5-17-28-18-15-26(30,16-19-28)21-10-2-1-3-11-21/h1-3,6,8,10-12,30H,4-5,7,9,13-19H2,(H,27,29)
InChIKeyDLBOGRHXFSWBTN-UHFFFAOYSA-N
MW404.55 g/mol
LogP4.37
Rot. Bonds6

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

2a-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (PubChem CID 11058564) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 2a-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.

Molecular Properties

Compound Name2a-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
PubChem CID11058564
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name2a-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESO=C1Nc2cccc3c2C1(CCCCN1CCC(O)(c2ccccc2)CC1)CCC3
InChIInChI=1S/C26H32N2O2/c29-24-25(14-7-9-20-8-6-12-22(27-24)23(20)25)13-4-5-17-28-18-15-26(30,16-19-28)21-10-2-1-3-11-21/h1-3,6,8,10-12,30H,4-5,7,9,13-19H2,(H,27,29)
InChIKeyDLBOGRHXFSWBTN-UHFFFAOYSA-N
XLogP4.37
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2a-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one with MolForge

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Related Compounds

DR-4004
CID 9843179
2a-[4-(4-Phenylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
CID 10500557
2a-[2-(4-Phenylpiperazin-1-yl)ethyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
CID 10737314
2a-[3-(4-Phenyl-piperazin-1-yl)-propyl]-2a,3,4,5-tetrahydro-1H-benzo[cd]indol-2-one
CID 10785714
2a-[4-(4-Acetyl-4-phenyl-piperidyl)butyl]-2a,3,4,5-tetrahydrobenz[cd]indole-2(1H)-one
CID 10895284
6-hydroxy-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
CID 10949445
2a-[4-[4-(4-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
CID 10971401
2a-[4-(4-Phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
CID 11047374
2a-[4-[4-(2,6-Dimethylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
CID 11112531
2a-[4-(4-Methoxy-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
CID 11811833
2a-[4-[4-(2-Methylphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
CID 11825614
2a-[4-(4-Cyclohexylpiperazin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
CID 10668422

Frequently Asked Questions

What is the IUPAC name of 2a-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The IUPAC name of 2a-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (CID 11058564) is 2a-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.
What is the SMILES notation for 2a-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The canonical SMILES for 2a-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is O=C1Nc2cccc3c2C1(CCCCN1CCC(O)(c2ccccc2)CC1)CCC3.
What is the InChIKey of 2a-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The InChIKey is DLBOGRHXFSWBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2/c29-24-25(14-7-9-20-8-6-12-22(27-24)23(20)25)13-4-5-17-28-18-15-26(30,16-19-28)21-10-2-1-3-11-21/h1-3,6,8,10-12,30H,4-5,7,9,13-19H2,(H,27,29).
What are the key properties of 2a-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
2a-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one has a molecular weight of 404.55 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2a-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is sourced from PubChem (CID 11058564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).