N-[3-[5-[4-(4-chlorophenyl)phenyl]-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-iodophenyl]propane-1-sulfonamide

C36H24Cl3FIN3O4S — CID 90433088

About N-[3-[5-[4-(4-chlorophenyl)phenyl]-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-iodophenyl]propane-1-sulfonamide

N-[3-[5-[4-(4-chlorophenyl)phenyl]-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-iodophenyl]propane-1-sulfonamide (PubChem CID 90433088) has the molecular formula C36H24Cl3FIN3O4S and a molecular weight of 846.93 g/mol. Its IUPAC name is N-[3-[5-[4-(4-chlorophenyl)phenyl]-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-iodophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-[4-(4-chlorophenyl)phenyl]-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-iodophenyl]propane-1-sulfonamide
• PubChem CID: 90433088
• Molecular Formula: C36H24Cl3FIN3O4S
• Molecular Weight: 846.93 g/mol
• Exact Mass: 844.96
• IUPAC Name: N-[3-[5-[4-(4-chlorophenyl)phenyl]-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-iodophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc(-c5ccc(Cl)cc5)cc4)cc23)c1I
• InChI: InChI=1S/C36H24Cl3FIN3O4S/c1-2-16-49(47,48)43-30-15-14-29(40)32(33(30)41)34(45)26-19-44(36(46)31-27(38)4-3-5-28(31)39)35-25(26)17-23(18-42-35)22-8-6-20(7-9-22)21-10-12-24(37)13-11-21/h3-15,17-19,43H,2,16H2,1H3
• InChIKey: RFDREUCBBXBRGL-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 98.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.93
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[4-(4-chlorophenyl)phenyl]-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-iodophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[5-[4-(4-chlorophenyl)phenyl]-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-iodophenyl]propane-1-sulfonamide (CID 90433088) is N-[3-[5-[4-(4-chlorophenyl)phenyl]-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-iodophenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[3-[5-[4-(4-chlorophenyl)phenyl]-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-iodophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[5-[4-(4-chlorophenyl)phenyl]-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-iodophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc(-c5ccc(Cl)cc5)cc4)cc23)c1I.

What is the InChIKey of N-[3-[5-[4-(4-chlorophenyl)phenyl]-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-iodophenyl]propane-1-sulfonamide?

The InChIKey is RFDREUCBBXBRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24Cl3FIN3O4S/c1-2-16-49(47,48)43-30-15-14-29(40)32(33(30)41)34(45)26-19-44(36(46)31-27(38)4-3-5-28(31)39)35-25(26)17-23(18-42-35)22-8-6-20(7-9-22)21-10-12-24(37)13-11-21/h3-15,17-19,43H,2,16H2,1H3.

What are the key properties of N-[3-[5-[4-(4-chlorophenyl)phenyl]-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-iodophenyl]propane-1-sulfonamide?

N-[3-[5-[4-(4-chlorophenyl)phenyl]-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-iodophenyl]propane-1-sulfonamide has a molecular weight of 846.93 g/mol, XLogP of 10.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[4-(4-chlorophenyl)phenyl]-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-iodophenyl]propane-1-sulfonamide is sourced from PubChem (CID 90433088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).