5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-phenylmethoxyphenyl)methyl]indole-2,3-dione

C33H30N2O6S — CID 68907020

About 5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-phenylmethoxyphenyl)methyl]indole-2,3-dione

5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-phenylmethoxyphenyl)methyl]indole-2,3-dione (PubChem CID 68907020) has the molecular formula C33H30N2O6S and a molecular weight of 582.68 g/mol. Its IUPAC name is 5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-phenylmethoxyphenyl)methyl]indole-2,3-dione.

Molecular Properties

• Compound Name: 5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-phenylmethoxyphenyl)methyl]indole-2,3-dione
• PubChem CID: 68907020
• Molecular Formula: C33H30N2O6S
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.18
• IUPAC Name: 5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-phenylmethoxyphenyl)methyl]indole-2,3-dione
• SMILES: O=C1C(=O)N(Cc2ccc(OCc3ccccc3)cc2)c2ccc(S(=O)(=O)N3CCCC3COc3ccccc3)cc21
• InChI: InChI=1S/C33H30N2O6S/c36-32-30-20-29(42(38,39)35-19-7-10-26(35)23-41-27-11-5-2-6-12-27)17-18-31(30)34(33(32)37)21-24-13-15-28(16-14-24)40-22-25-8-3-1-4-9-25/h1-6,8-9,11-18,20,26H,7,10,19,21-23H2
• InChIKey: TYNSYLVNJGBPDH-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[(4-phenylmethoxyphenyl)methyl]indole-2,3-dione?

The IUPAC name of 5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-phenylmethoxyphenyl)methyl]indole-2,3-dione (CID 68907020) is 5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-phenylmethoxyphenyl)methyl]indole-2,3-dione.

What is the SMILES notation for 5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-phenylmethoxyphenyl)methyl]indole-2,3-dione?

The canonical SMILES for 5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-phenylmethoxyphenyl)methyl]indole-2,3-dione is O=C1C(=O)N(Cc2ccc(OCc3ccccc3)cc2)c2ccc(S(=O)(=O)N3CCCC3COc3ccccc3)cc21.

What is the InChIKey of 5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-phenylmethoxyphenyl)methyl]indole-2,3-dione?

The InChIKey is TYNSYLVNJGBPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O6S/c36-32-30-20-29(42(38,39)35-19-7-10-26(35)23-41-27-11-5-2-6-12-27)17-18-31(30)34(33(32)37)21-24-13-15-28(16-14-24)40-22-25-8-3-1-4-9-25/h1-6,8-9,11-18,20,26H,7,10,19,21-23H2.

What are the key properties of 5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-phenylmethoxyphenyl)methyl]indole-2,3-dione?

5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-phenylmethoxyphenyl)methyl]indole-2,3-dione has a molecular weight of 582.68 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-[(4-phenylmethoxyphenyl)methyl]indole-2,3-dione is sourced from PubChem (CID 68907020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).