2-[5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-[2-(3-fluoropyrrolidin-1-yl)ethyl]acetamide

C30H31Cl2FN4O4S — CID 72509351

About 2-[5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-[2-(3-fluoropyrrolidin-1-yl)ethyl]acetamide

2-[5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-[2-(3-fluoropyrrolidin-1-yl)ethyl]acetamide (PubChem CID 72509351) has the molecular formula C30H31Cl2FN4O4S and a molecular weight of 633.57 g/mol. Its IUPAC name is 2-[5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-[2-(3-fluoropyrrolidin-1-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-[2-(3-fluoropyrrolidin-1-yl)ethyl]acetamide
• PubChem CID: 72509351
• Molecular Formula: C30H31Cl2FN4O4S
• Molecular Weight: 633.57 g/mol
• Exact Mass: 632.14
• IUPAC Name: 2-[5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-[2-(3-fluoropyrrolidin-1-yl)ethyl]acetamide
• SMILES: Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1CC(=O)NCCN1CCC(F)C1
• InChI: InChI=1S/C30H31Cl2FN4O4S/c1-17-21(14-29(38)34-9-11-37-10-8-19(33)15-37)18(2)35-28(17)13-23-22-12-20(6-7-27(22)36-30(23)39)42(40,41)16-24-25(31)4-3-5-26(24)32/h3-7,12-13,19,35H,8-11,14-16H2,1-2H3,(H,34,38)(H,36,39)
• InChIKey: WYKBLUGKYDIPOZ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 111.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.57
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
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)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-[2-(3-fluoropyrrolidin-1-yl)ethyl]acetamide?

The IUPAC name of 2-[5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-[2-(3-fluoropyrrolidin-1-yl)ethyl]acetamide (CID 72509351) is 2-[5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-[2-(3-fluoropyrrolidin-1-yl)ethyl]acetamide.

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

The canonical SMILES for 2-[5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-[2-(3-fluoropyrrolidin-1-yl)ethyl]acetamide is Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1CC(=O)NCCN1CCC(F)C1.

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

The InChIKey is WYKBLUGKYDIPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2FN4O4S/c1-17-21(14-29(38)34-9-11-37-10-8-19(33)15-37)18(2)35-28(17)13-23-22-12-20(6-7-27(22)36-30(23)39)42(40,41)16-24-25(31)4-3-5-26(24)32/h3-7,12-13,19,35H,8-11,14-16H2,1-2H3,(H,34,38)(H,36,39).

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

2-[5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-[2-(3-fluoropyrrolidin-1-yl)ethyl]acetamide has a molecular weight of 633.57 g/mol, XLogP of 5.11, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-[2-(3-fluoropyrrolidin-1-yl)ethyl]acetamide is sourced from PubChem (CID 72509351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).