5-[6-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

C58H54F2N8O8S — CID 162674880

About 5-[6-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

5-[6-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (PubChem CID 162674880) has the molecular formula C58H54F2N8O8S and a molecular weight of 1061.18 g/mol. Its IUPAC name is 5-[6-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

Molecular Properties

• Compound Name: 5-[6-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
• PubChem CID: 162674880
• Molecular Formula: C58H54F2N8O8S
• Molecular Weight: 1061.18 g/mol
• Exact Mass: 1060.38
• IUPAC Name: 5-[6-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2ccc3[nH]c4ncc(-c5ccc(C(=O)NCCCCCCNC(=O)c6ccc(-c7c8ccc(=[N+](C)C)cc-8oc8cc(N(C)C)ccc78)c(C(=O)[O-])c6)nc5)cc4c3c2)c1F
• InChI: InChI=1S/C58H54F2N8O8S/c1-6-25-77(74,75)66-47-22-19-45(59)52(53(47)60)54(69)33-12-20-46-42(26-33)43-28-36(32-64-55(43)65-46)35-13-21-48(63-31-35)57(71)62-24-10-8-7-9-23-61-56(70)34-11-16-39(44(27-34)58(72)73)51-40-17-14-37(67(2)3)29-49(40)76-50-30-38(68(4)5)15-18-41(50)51/h11-22,26-32,66H,6-10,23-25H2,1-5H3,(H3-,61,62,64,65,69,70,71,72,73)
• InChIKey: SWEPERXUVMKBJH-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 222.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.18
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The IUPAC name of 5-[6-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (CID 162674880) is 5-[6-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

What is the SMILES notation for 5-[6-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The canonical SMILES for 5-[6-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2ccc3[nH]c4ncc(-c5ccc(C(=O)NCCCCCCNC(=O)c6ccc(-c7c8ccc(=[N+](C)C)cc-8oc8cc(N(C)C)ccc78)c(C(=O)[O-])c6)nc5)cc4c3c2)c1F.

What is the InChIKey of 5-[6-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The InChIKey is SWEPERXUVMKBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54F2N8O8S/c1-6-25-77(74,75)66-47-22-19-45(59)52(53(47)60)54(69)33-12-20-46-42(26-33)43-28-36(32-64-55(43)65-46)35-13-21-48(63-31-35)57(71)62-24-10-8-7-9-23-61-56(70)34-11-16-39(44(27-34)58(72)73)51-40-17-14-37(67(2)3)29-49(40)76-50-30-38(68(4)5)15-18-41(50)51/h11-22,26-32,66H,6-10,23-25H2,1-5H3,(H3-,61,62,64,65,69,70,71,72,73).

What are the key properties of 5-[6-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

5-[6-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate has a molecular weight of 1061.18 g/mol, XLogP of 8.14, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is sourced from PubChem (CID 162674880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).