5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-(3-phenylpropyl)indole-2,3-dione

C28H28N2O5S — CID 22456680

About 5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-(3-phenylpropyl)indole-2,3-dione

5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-(3-phenylpropyl)indole-2,3-dione (PubChem CID 22456680) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is 5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-(3-phenylpropyl)indole-2,3-dione.

Molecular Properties

• Compound Name: 5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-(3-phenylpropyl)indole-2,3-dione
• PubChem CID: 22456680
• Molecular Formula: C28H28N2O5S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.17
• IUPAC Name: 5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-(3-phenylpropyl)indole-2,3-dione
• SMILES: O=C1C(=O)N(CCCc2ccccc2)c2ccc(S(=O)(=O)N3CCCC3COc3ccccc3)cc21
• InChI: InChI=1S/C28H28N2O5S/c31-27-25-19-24(15-16-26(25)29(28(27)32)17-7-11-21-9-3-1-4-10-21)36(33,34)30-18-8-12-22(30)20-35-23-13-5-2-6-14-23/h1-6,9-10,13-16,19,22H,7-8,11-12,17-18,20H2
• InChIKey: YIELYEVAOWYXJC-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-(3-phenylpropyl)indole-2,3-dione?

The IUPAC name of 5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-(3-phenylpropyl)indole-2,3-dione (CID 22456680) is 5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-(3-phenylpropyl)indole-2,3-dione.

What is the SMILES notation for 5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-(3-phenylpropyl)indole-2,3-dione?

The canonical SMILES for 5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-(3-phenylpropyl)indole-2,3-dione is O=C1C(=O)N(CCCc2ccccc2)c2ccc(S(=O)(=O)N3CCCC3COc3ccccc3)cc21.

What is the InChIKey of 5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-(3-phenylpropyl)indole-2,3-dione?

The InChIKey is YIELYEVAOWYXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5S/c31-27-25-19-24(15-16-26(25)29(28(27)32)17-7-11-21-9-3-1-4-10-21)36(33,34)30-18-8-12-22(30)20-35-23-13-5-2-6-14-23/h1-6,9-10,13-16,19,22H,7-8,11-12,17-18,20H2.

What are the key properties of 5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-(3-phenylpropyl)indole-2,3-dione?

5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-(3-phenylpropyl)indole-2,3-dione has a molecular weight of 504.61 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-(3-phenylpropyl)indole-2,3-dione is sourced from PubChem (CID 22456680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).