3-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoroanilino]sulfanylpropyl acetate

C32H22Cl3F2N3O4S — CID 130358736

About 3-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoroanilino]sulfanylpropyl acetate

3-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoroanilino]sulfanylpropyl acetate (PubChem CID 130358736) has the molecular formula C32H22Cl3F2N3O4S and a molecular weight of 688.97 g/mol. Its IUPAC name is 3-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoroanilino]sulfanylpropyl acetate.

Molecular Properties

• Compound Name: 3-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoroanilino]sulfanylpropyl acetate
• PubChem CID: 130358736
• Molecular Formula: C32H22Cl3F2N3O4S
• Molecular Weight: 688.97 g/mol
• Exact Mass: 687.04
• IUPAC Name: 3-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoroanilino]sulfanylpropyl acetate
• SMILES: CC(=O)OCCCSNc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc(Cl)cc4)cc23)c1F
• InChI: InChI=1S/C32H22Cl3F2N3O4S/c1-17(41)44-12-3-13-45-39-26-11-10-25(36)28(29(26)37)30(42)22-16-40(32(43)27-23(34)4-2-5-24(27)35)31-21(22)14-19(15-38-31)18-6-8-20(33)9-7-18/h2,4-11,14-16,39H,3,12-13H2,1H3
• InChIKey: IOLYWDIPHBZIAG-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.97
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoroanilino]sulfanylpropyl acetate?

The IUPAC name of 3-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoroanilino]sulfanylpropyl acetate (CID 130358736) is 3-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoroanilino]sulfanylpropyl acetate.

What is the SMILES notation for 3-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoroanilino]sulfanylpropyl acetate?

The canonical SMILES for 3-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoroanilino]sulfanylpropyl acetate is CC(=O)OCCCSNc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.

What is the InChIKey of 3-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoroanilino]sulfanylpropyl acetate?

The InChIKey is IOLYWDIPHBZIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22Cl3F2N3O4S/c1-17(41)44-12-3-13-45-39-26-11-10-25(36)28(29(26)37)30(42)22-16-40(32(43)27-23(34)4-2-5-24(27)35)31-21(22)14-19(15-38-31)18-6-8-20(33)9-7-18/h2,4-11,14-16,39H,3,12-13H2,1H3.

What are the key properties of 3-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoroanilino]sulfanylpropyl acetate?

3-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoroanilino]sulfanylpropyl acetate has a molecular weight of 688.97 g/mol, XLogP of 8.87, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoroanilino]sulfanylpropyl acetate is sourced from PubChem (CID 130358736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).