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

About 2-[5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-[2-(4-fluoropiperidin-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-(4-fluoropiperidin-1-yl)ethyl]acetamide (PubChem CID 72509205) has the molecular formula C31H33Cl2FN4O4S and a molecular weight of 647.60 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-(4-fluoropiperidin-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-(4-fluoropiperidin-1-yl)ethyl]acetamide
PubChem CID	72509205
Molecular Formula	C31H33Cl2FN4O4S
Molecular Weight	647.60 g/mol
Exact Mass	646.16
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-(4-fluoropiperidin-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)CC1
InChI	InChI=1S/C31H33Cl2FN4O4S/c1-18-22(16-30(39)35-10-13-38-11-8-20(34)9-12-38)19(2)36-29(18)15-24-23-14-21(6-7-28(23)37-31(24)40)43(41,42)17-25-26(32)4-3-5-27(25)33/h3-7,14-15,20,36H,8-13,16-17H2,1-2H3,(H,35,39)(H,37,40)
InChIKey	FHSKQYXXPJEBKE-UHFFFAOYSA-N
XLogP	5.50
TPSA	111.37 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.60
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

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-(4-fluoropiperidin-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-(4-fluoropiperidin-1-yl)ethyl]acetamide (CID 72509205) is 2-[5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-[2-(4-fluoropiperidin-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-(4-fluoropiperidin-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-(4-fluoropiperidin-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)CC1.

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-(4-fluoropiperidin-1-yl)ethyl]acetamide?

The InChIKey is FHSKQYXXPJEBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2FN4O4S/c1-18-22(16-30(39)35-10-13-38-11-8-20(34)9-12-38)19(2)36-29(18)15-24-23-14-21(6-7-28(23)37-31(24)40)43(41,42)17-25-26(32)4-3-5-27(25)33/h3-7,14-15,20,36H,8-13,16-17H2,1-2H3,(H,35,39)(H,37,40).

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-(4-fluoropiperidin-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-(4-fluoropiperidin-1-yl)ethyl]acetamide has a molecular weight of 647.60 g/mol, XLogP of 5.50, 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-(4-fluoropiperidin-1-yl)ethyl]acetamide is sourced from PubChem (CID 72509205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).