2-[5-[[5-[(2,6-dichlorophenyl)methylsulfinyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)acetamide

C31H34Cl2N4O4S — CID 72509844

About 2-[5-[[5-[(2,6-dichlorophenyl)methylsulfinyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)acetamide

2-[5-[[5-[(2,6-dichlorophenyl)methylsulfinyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)acetamide (PubChem CID 72509844) has the molecular formula C31H34Cl2N4O4S and a molecular weight of 629.61 g/mol. Its IUPAC name is 2-[5-[[5-[(2,6-dichlorophenyl)methylsulfinyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[[5-[(2,6-dichlorophenyl)methylsulfinyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)acetamide
• PubChem CID: 72509844
• Molecular Formula: C31H34Cl2N4O4S
• Molecular Weight: 629.61 g/mol
• Exact Mass: 628.17
• IUPAC Name: 2-[5-[[5-[(2,6-dichlorophenyl)methylsulfinyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)acetamide
• SMILES: Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1CC(=O)NCC(O)CN1CCCC1
• InChI: InChI=1S/C31H34Cl2N4O4S/c1-18-22(14-30(39)34-15-20(38)16-37-10-3-4-11-37)19(2)35-29(18)13-24-23-12-21(8-9-28(23)36-31(24)40)42(41)17-25-26(32)6-5-7-27(25)33/h5-9,12-13,20,35,38H,3-4,10-11,14-17H2,1-2H3,(H,34,39)(H,36,40)
• InChIKey: LUCKGAZVOUISMB-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 114.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.61
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-[(2,6-dichlorophenyl)methylsulfinyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)acetamide?

The IUPAC name of 2-[5-[[5-[(2,6-dichlorophenyl)methylsulfinyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)acetamide (CID 72509844) is 2-[5-[[5-[(2,6-dichlorophenyl)methylsulfinyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)acetamide.

What is the SMILES notation for 2-[5-[[5-[(2,6-dichlorophenyl)methylsulfinyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)acetamide?

The canonical SMILES for 2-[5-[[5-[(2,6-dichlorophenyl)methylsulfinyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)acetamide is Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1CC(=O)NCC(O)CN1CCCC1.

What is the InChIKey of 2-[5-[[5-[(2,6-dichlorophenyl)methylsulfinyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)acetamide?

The InChIKey is LUCKGAZVOUISMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N4O4S/c1-18-22(14-30(39)34-15-20(38)16-37-10-3-4-11-37)19(2)35-29(18)13-24-23-12-21(8-9-28(23)36-31(24)40)42(41)17-25-26(32)6-5-7-27(25)33/h5-9,12-13,20,35,38H,3-4,10-11,14-17H2,1-2H3,(H,34,39)(H,36,40).

What are the key properties of 2-[5-[[5-[(2,6-dichlorophenyl)methylsulfinyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)acetamide?

2-[5-[[5-[(2,6-dichlorophenyl)methylsulfinyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)acetamide has a molecular weight of 629.61 g/mol, XLogP of 4.85, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[5-[(2,6-dichlorophenyl)methylsulfinyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)acetamide is sourced from PubChem (CID 72509844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).