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

C27H33N3O2 — CID 11133795

IUPAC1-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]-4-phenylpiperidine-4-carboxamide
SMILESNC(=O)C1(c2ccccc2)CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1
InChIInChI=1S/C27H33N3O2/c28-24(31)26(21-10-2-1-3-11-21)15-18-30(19-16-26)17-5-4-13-27-14-7-9-20-8-6-12-22(23(20)27)29-25(27)32/h1-3,6,8,10-12H,4-5,7,9,13-19H2,(H2,28,31)(H,29,32)
InChIKeyVFVJSSWUYPHDQW-UHFFFAOYSA-N
MW431.58 g/mol
LogP3.90
Rot. Bonds7

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

1-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]-4-phenylpiperidine-4-carboxamide (PubChem CID 11133795) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 1-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]-4-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]-4-phenylpiperidine-4-carboxamide
PubChem CID11133795
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name1-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]-4-phenylpiperidine-4-carboxamide
SMILESNC(=O)C1(c2ccccc2)CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1
InChIInChI=1S/C27H33N3O2/c28-24(31)26(21-10-2-1-3-11-21)15-18-30(19-16-26)17-5-4-13-27-14-7-9-20-8-6-12-22(23(20)27)29-25(27)32/h1-3,6,8,10-12H,4-5,7,9,13-19H2,(H2,28,31)(H,29,32)
InChIKeyVFVJSSWUYPHDQW-UHFFFAOYSA-N
XLogP3.90
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.90
H-Bond Donors ≤ 52
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 1-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]-4-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]-4-phenylpiperidine-4-carboxamide (CID 11133795) is 1-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]-4-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]-4-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]-4-phenylpiperidine-4-carboxamide is NC(=O)C1(c2ccccc2)CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1.
What is the InChIKey of 1-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]-4-phenylpiperidine-4-carboxamide?
The InChIKey is VFVJSSWUYPHDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c28-24(31)26(21-10-2-1-3-11-21)15-18-30(19-16-26)17-5-4-13-27-14-7-9-20-8-6-12-22(23(20)27)29-25(27)32/h1-3,6,8,10-12H,4-5,7,9,13-19H2,(H2,28,31)(H,29,32).
What are the key properties of 1-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]-4-phenylpiperidine-4-carboxamide?
1-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]-4-phenylpiperidine-4-carboxamide has a molecular weight of 431.58 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]-4-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 11133795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).