5-[4-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

C56H50F2N8O8S — CID 162676960

About 5-[4-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

5-[4-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (PubChem CID 162676960) has the molecular formula C56H50F2N8O8S and a molecular weight of 1033.13 g/mol. Its IUPAC name is 5-[4-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

Molecular Properties

• Compound Name: 5-[4-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
• PubChem CID: 162676960
• Molecular Formula: C56H50F2N8O8S
• Molecular Weight: 1033.13 g/mol
• Exact Mass: 1032.34
• IUPAC Name: 5-[4-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2ccc3[nH]c4ncc(-c5ccc(C(=O)NCCCCNC(=O)c6ccc(-c7c8ccc(=[N+](C)C)cc-8oc8cc(N(C)C)ccc78)c(C(=O)[O-])c6)nc5)cc4c3c2)c1F
• InChI: InChI=1S/C56H50F2N8O8S/c1-6-23-75(72,73)64-45-20-17-43(57)50(51(45)58)52(67)31-10-18-44-40(24-31)41-26-34(30-62-53(41)63-44)33-11-19-46(61-29-33)55(69)60-22-8-7-21-59-54(68)32-9-14-37(42(25-32)56(70)71)49-38-15-12-35(65(2)3)27-47(38)74-48-28-36(66(4)5)13-16-39(48)49/h9-20,24-30,64H,6-8,21-23H2,1-5H3,(H3-,59,60,62,63,67,68,69,70,71)
• InChIKey: TZGLHZGGWBLCHG-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 222.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.13
LogP ≤ 5	7.36
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-[4-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The IUPAC name of 5-[4-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (CID 162676960) is 5-[4-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

What is the SMILES notation for 5-[4-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The canonical SMILES for 5-[4-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2ccc3[nH]c4ncc(-c5ccc(C(=O)NCCCCNC(=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-[4-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The InChIKey is TZGLHZGGWBLCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H50F2N8O8S/c1-6-23-75(72,73)64-45-20-17-43(57)50(51(45)58)52(67)31-10-18-44-40(24-31)41-26-34(30-62-53(41)63-44)33-11-19-46(61-29-33)55(69)60-22-8-7-21-59-54(68)32-9-14-37(42(25-32)56(70)71)49-38-15-12-35(65(2)3)27-47(38)74-48-28-36(66(4)5)13-16-39(48)49/h9-20,24-30,64H,6-8,21-23H2,1-5H3,(H3-,59,60,62,63,67,68,69,70,71).

What are the key properties of 5-[4-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

5-[4-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate has a molecular weight of 1033.13 g/mol, XLogP of 7.36, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is sourced from PubChem (CID 162676960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).