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

C26H32N2O — CID 11047374

IUPAC2a-[4-(4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESO=C1Nc2cccc3c2C1(CCCCN1CCC(c2ccccc2)CC1)CCC3
InChIInChI=1S/C26H32N2O/c29-25-26(16-7-11-22-10-6-12-23(27-25)24(22)26)15-4-5-17-28-18-13-21(14-19-28)20-8-2-1-3-9-20/h1-3,6,8-10,12,21H,4-5,7,11,13-19H2,(H,27,29)
InChIKeyJDEHFOZPDOJQHX-UHFFFAOYSA-N
MW388.56 g/mol
LogP5.26
Rot. Bonds6

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

2a-[4-(4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (PubChem CID 11047374) has the molecular formula C26H32N2O and a molecular weight of 388.56 g/mol. Its IUPAC name is 2a-[4-(4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.

Molecular Properties

Compound Name2a-[4-(4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
PubChem CID11047374
Molecular FormulaC26H32N2O
Molecular Weight388.56 g/mol
Exact Mass388.25
IUPAC Name2a-[4-(4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESO=C1Nc2cccc3c2C1(CCCCN1CCC(c2ccccc2)CC1)CCC3
InChIInChI=1S/C26H32N2O/c29-25-26(16-7-11-22-10-6-12-23(27-25)24(22)26)15-4-5-17-28-18-13-21(14-19-28)20-8-2-1-3-9-20/h1-3,6,8-10,12,21H,4-5,7,11,13-19H2,(H,27,29)
InChIKeyJDEHFOZPDOJQHX-UHFFFAOYSA-N
XLogP5.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.56
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The IUPAC name of 2a-[4-(4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (CID 11047374) is 2a-[4-(4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.
What is the SMILES notation for 2a-[4-(4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The canonical SMILES for 2a-[4-(4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is O=C1Nc2cccc3c2C1(CCCCN1CCC(c2ccccc2)CC1)CCC3.
What is the InChIKey of 2a-[4-(4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The InChIKey is JDEHFOZPDOJQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O/c29-25-26(16-7-11-22-10-6-12-23(27-25)24(22)26)15-4-5-17-28-18-13-21(14-19-28)20-8-2-1-3-9-20/h1-3,6,8-10,12,21H,4-5,7,11,13-19H2,(H,27,29).
What are the key properties of 2a-[4-(4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
2a-[4-(4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one has a molecular weight of 388.56 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2a-[4-(4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is sourced from PubChem (CID 11047374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).