N-[3-[1-(2,6-dichlorobenzoyl)-5-(1H-inden-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

C33H23Cl2F2N3O4S — CID 58368741

About N-[3-[1-(2,6-dichlorobenzoyl)-5-(1H-inden-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[1-(2,6-dichlorobenzoyl)-5-(1H-inden-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 58368741) has the molecular formula C33H23Cl2F2N3O4S and a molecular weight of 666.53 g/mol. Its IUPAC name is N-[3-[1-(2,6-dichlorobenzoyl)-5-(1H-inden-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[1-(2,6-dichlorobenzoyl)-5-(1H-inden-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
• PubChem CID: 58368741
• Molecular Formula: C33H23Cl2F2N3O4S
• Molecular Weight: 666.53 g/mol
• Exact Mass: 665.08
• IUPAC Name: N-[3-[1-(2,6-dichlorobenzoyl)-5-(1H-inden-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc5c(c4)C=CC5)cc23)c1F
• InChI: InChI=1S/C33H23Cl2F2N3O4S/c1-2-13-45(43,44)39-27-12-11-26(36)29(30(27)37)31(41)23-17-40(33(42)28-24(34)7-4-8-25(28)35)32-22(23)15-21(16-38-32)20-10-9-18-5-3-6-19(18)14-20/h3-4,6-12,14-17,39H,2,5,13H2,1H3
• InChIKey: XYVMGPLBBACCHW-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 98.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.53
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2,6-dichlorobenzoyl)-5-(1H-inden-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[1-(2,6-dichlorobenzoyl)-5-(1H-inden-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 58368741) is N-[3-[1-(2,6-dichlorobenzoyl)-5-(1H-inden-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[3-[1-(2,6-dichlorobenzoyl)-5-(1H-inden-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[1-(2,6-dichlorobenzoyl)-5-(1H-inden-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc5c(c4)C=CC5)cc23)c1F.

What is the InChIKey of N-[3-[1-(2,6-dichlorobenzoyl)-5-(1H-inden-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The InChIKey is XYVMGPLBBACCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23Cl2F2N3O4S/c1-2-13-45(43,44)39-27-12-11-26(36)29(30(27)37)31(41)23-17-40(33(42)28-24(34)7-4-8-25(28)35)32-22(23)15-21(16-38-32)20-10-9-18-5-3-6-19(18)14-20/h3-4,6-12,14-17,39H,2,5,13H2,1H3.

What are the key properties of N-[3-[1-(2,6-dichlorobenzoyl)-5-(1H-inden-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

N-[3-[1-(2,6-dichlorobenzoyl)-5-(1H-inden-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 666.53 g/mol, XLogP of 7.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-(2,6-dichlorobenzoyl)-5-(1H-inden-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 58368741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).