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

C55H48F2N8O8S — CID 162654575

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

5-[3-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]propylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (PubChem CID 162654575) has the molecular formula C55H48F2N8O8S and a molecular weight of 1019.10 g/mol. Its IUPAC name is 5-[3-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]propylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

Molecular Properties

• Compound Name: 5-[3-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]propylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
• PubChem CID: 162654575
• Molecular Formula: C55H48F2N8O8S
• Molecular Weight: 1019.10 g/mol
• Exact Mass: 1018.33
• IUPAC Name: 5-[3-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]propylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2ccc3[nH]c4ncc(-c5ccc(C(=O)NCCCNC(=O)c6ccc(-c7c8ccc(=[N+](C)C)cc-8oc8cc(N(C)C)ccc78)c(C(=O)[O-])c6)nc5)cc4c3c2)c1F
• InChI: InChI=1S/C55H48F2N8O8S/c1-6-22-74(71,72)63-44-19-16-42(56)49(50(44)57)51(66)30-9-17-43-39(23-30)40-25-33(29-61-52(40)62-43)32-10-18-45(60-28-32)54(68)59-21-7-20-58-53(67)31-8-13-36(41(24-31)55(69)70)48-37-14-11-34(64(2)3)26-46(37)73-47-27-35(65(4)5)12-15-38(47)48/h8-19,23-29,63H,6-7,20-22H2,1-5H3,(H3-,58,59,61,62,66,67,68,69,70)
• InChIKey: JPGVZHPBCHEJFB-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 222.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.10
LogP ≤ 5	6.97
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-[3-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]propylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The IUPAC name of 5-[3-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]propylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (CID 162654575) is 5-[3-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]propylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

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

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

The InChIKey is JPGVZHPBCHEJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H48F2N8O8S/c1-6-22-74(71,72)63-44-19-16-42(56)49(50(44)57)51(66)30-9-17-43-39(23-30)40-25-33(29-61-52(40)62-43)32-10-18-45(60-28-32)54(68)59-21-7-20-58-53(67)31-8-13-36(41(24-31)55(69)70)48-37-14-11-34(64(2)3)26-46(37)73-47-27-35(65(4)5)12-15-38(47)48/h8-19,23-29,63H,6-7,20-22H2,1-5H3,(H3-,58,59,61,62,66,67,68,69,70).

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

5-[3-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]propylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate has a molecular weight of 1019.10 g/mol, XLogP of 6.97, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-2-carbonyl]amino]propylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is sourced from PubChem (CID 162654575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).