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

C27H34N2O2 — CID 11811833

IUPAC2a-[4-(4-methoxy-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESCOC1(c2ccccc2)CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1
InChIInChI=1S/C27H34N2O2/c1-31-27(22-11-3-2-4-12-22)16-19-29(20-17-27)18-6-5-14-26-15-8-10-21-9-7-13-23(24(21)26)28-25(26)30/h2-4,7,9,11-13H,5-6,8,10,14-20H2,1H3,(H,28,30)
InChIKeyCDDHUZMECJQZTG-UHFFFAOYSA-N
MW418.58 g/mol
LogP5.02
Rot. Bonds7

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

2a-[4-(4-methoxy-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (PubChem CID 11811833) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 2a-[4-(4-methoxy-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.

Molecular Properties

Compound Name2a-[4-(4-methoxy-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
PubChem CID11811833
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC Name2a-[4-(4-methoxy-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESCOC1(c2ccccc2)CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1
InChIInChI=1S/C27H34N2O2/c1-31-27(22-11-3-2-4-12-22)16-19-29(20-17-27)18-6-5-14-26-15-8-10-21-9-7-13-23(24(21)26)28-25(26)30/h2-4,7,9,11-13H,5-6,8,10,14-20H2,1H3,(H,28,30)
InChIKeyCDDHUZMECJQZTG-UHFFFAOYSA-N
XLogP5.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 55.02
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-methoxy-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The IUPAC name of 2a-[4-(4-methoxy-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (CID 11811833) is 2a-[4-(4-methoxy-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.
What is the SMILES notation for 2a-[4-(4-methoxy-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The canonical SMILES for 2a-[4-(4-methoxy-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is COC1(c2ccccc2)CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1.
What is the InChIKey of 2a-[4-(4-methoxy-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The InChIKey is CDDHUZMECJQZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2/c1-31-27(22-11-3-2-4-12-22)16-19-29(20-17-27)18-6-5-14-26-15-8-10-21-9-7-13-23(24(21)26)28-25(26)30/h2-4,7,9,11-13H,5-6,8,10,14-20H2,1H3,(H,28,30).
What are the key properties of 2a-[4-(4-methoxy-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
2a-[4-(4-methoxy-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one has a molecular weight of 418.58 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2a-[4-(4-methoxy-4-phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is sourced from PubChem (CID 11811833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).