5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-3-carboxamide

About 5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-3-carboxamide

5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-3-carboxamide (PubChem CID 72509317) has the molecular formula C25H20Cl2F3N3O4S and a molecular weight of 586.42 g/mol. Its IUPAC name is 5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name	5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-3-carboxamide
PubChem CID	72509317
Molecular Formula	C25H20Cl2F3N3O4S
Molecular Weight	586.42 g/mol
Exact Mass	585.05
IUPAC Name	5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-3-carboxamide
SMILES	Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)NCC(F)(F)F
InChI	InChI=1S/C25H20Cl2F3N3O4S/c1-12-21(32-13(2)22(12)24(35)31-11-25(28,29)30)9-16-15-8-14(6-7-20(15)33-23(16)34)38(36,37)10-17-18(26)4-3-5-19(17)27/h3-9,32H,10-11H2,1-2H3,(H,31,35)(H,33,34)
InChIKey	NJFYHGGGPJQLTF-UHFFFAOYSA-N
XLogP	5.70
TPSA	108.13 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.42
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-3-carboxamide (CID 72509317) is 5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-3-carboxamide is Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)NCC(F)(F)F.

What is the InChIKey of 5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-3-carboxamide?

The InChIKey is NJFYHGGGPJQLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2F3N3O4S/c1-12-21(32-13(2)22(12)24(35)31-11-25(28,29)30)9-16-15-8-14(6-7-20(15)33-23(16)34)38(36,37)10-17-18(26)4-3-5-19(17)27/h3-9,32H,10-11H2,1-2H3,(H,31,35)(H,33,34).

What are the key properties of 5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-3-carboxamide?

5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 586.42 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 72509317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).