3-octadecan-5-ylpyrrolidine-2,5-dione;2-phenyl-1H-indole

C36H52N2O2 — CID 70489945

IUPAC3-octadecan-5-ylpyrrolidine-2,5-dione;2-phenyl-1H-indole
SMILESCCCCCCCCCCCCCC(CCCC)C1CC(=O)NC1=O.c1ccc(-c2cc3ccccc3[nH]2)cc1
InChIInChI=1S/C22H41NO2.C14H11N/c1-3-5-7-8-9-10-11-12-13-14-15-17-19(16-6-4-2)20-18-21(24)23-22(20)25;1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14/h19-20H,3-18H2,1-2H3,(H,23,24,25);1-10,15H
InChIKeySCBOXCJKKJOQJF-UHFFFAOYSA-N
MW544.82 g/mol
LogP9.99
Rot. Bonds17

About 3-octadecan-5-ylpyrrolidine-2,5-dione;2-phenyl-1H-indole

3-octadecan-5-ylpyrrolidine-2,5-dione;2-phenyl-1H-indole (PubChem CID 70489945) has the molecular formula C36H52N2O2 and a molecular weight of 544.82 g/mol. Its IUPAC name is 3-octadecan-5-ylpyrrolidine-2,5-dione;2-phenyl-1H-indole.

Molecular Properties

Compound Name3-octadecan-5-ylpyrrolidine-2,5-dione;2-phenyl-1H-indole
PubChem CID70489945
Molecular FormulaC36H52N2O2
Molecular Weight544.82 g/mol
Exact Mass544.40
IUPAC Name3-octadecan-5-ylpyrrolidine-2,5-dione;2-phenyl-1H-indole
SMILESCCCCCCCCCCCCCC(CCCC)C1CC(=O)NC1=O.c1ccc(-c2cc3ccccc3[nH]2)cc1
InChIInChI=1S/C22H41NO2.C14H11N/c1-3-5-7-8-9-10-11-12-13-14-15-17-19(16-6-4-2)20-18-21(24)23-22(20)25;1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14/h19-20H,3-18H2,1-2H3,(H,23,24,25);1-10,15H
InChIKeySCBOXCJKKJOQJF-UHFFFAOYSA-N
XLogP9.99
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.82
LogP ≤ 59.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-octadecan-5-ylpyrrolidine-2,5-dione;2-phenyl-1H-indole?
The IUPAC name of 3-octadecan-5-ylpyrrolidine-2,5-dione;2-phenyl-1H-indole (CID 70489945) is 3-octadecan-5-ylpyrrolidine-2,5-dione;2-phenyl-1H-indole.
What is the SMILES notation for 3-octadecan-5-ylpyrrolidine-2,5-dione;2-phenyl-1H-indole?
The canonical SMILES for 3-octadecan-5-ylpyrrolidine-2,5-dione;2-phenyl-1H-indole is CCCCCCCCCCCCCC(CCCC)C1CC(=O)NC1=O.c1ccc(-c2cc3ccccc3[nH]2)cc1.
What is the InChIKey of 3-octadecan-5-ylpyrrolidine-2,5-dione;2-phenyl-1H-indole?
The InChIKey is SCBOXCJKKJOQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO2.C14H11N/c1-3-5-7-8-9-10-11-12-13-14-15-17-19(16-6-4-2)20-18-21(24)23-22(20)25;1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14/h19-20H,3-18H2,1-2H3,(H,23,24,25);1-10,15H.
What are the key properties of 3-octadecan-5-ylpyrrolidine-2,5-dione;2-phenyl-1H-indole?
3-octadecan-5-ylpyrrolidine-2,5-dione;2-phenyl-1H-indole has a molecular weight of 544.82 g/mol, XLogP of 9.99, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadecan-5-ylpyrrolidine-2,5-dione;2-phenyl-1H-indole is sourced from PubChem (CID 70489945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).