5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-bromo-3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridine;methane

C30H26Br2N4O4S — CID 158402446

About 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-bromo-3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridine;methane

5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-bromo-3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridine;methane (PubChem CID 158402446) has the molecular formula C30H26Br2N4O4S and a molecular weight of 698.44 g/mol. Its IUPAC name is 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-bromo-3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridine;methane.

Molecular Properties

• Compound Name: 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-bromo-3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridine;methane
• PubChem CID: 158402446
• Molecular Formula: C30H26Br2N4O4S
• Molecular Weight: 698.44 g/mol
• Exact Mass: 696.00
• IUPAC Name: 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-bromo-3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridine;methane
• SMILES: Brc1cnc2[nH]cc(-c3ccoc3)c2c1.Brc1cnc2c(c1)c(-c1ccoc1)cn2OOSc1ccccc1.C.C
• InChI: InChI=1S/C17H11BrN2O3S.C11H7BrN2O.2CH4/c18-13-8-15-16(12-6-7-21-11-12)10-20(17(15)19-9-13)22-23-24-14-4-2-1-3-5-14;12-8-3-9-10(7-1-2-15-6-7)5-14-11(9)13-4-8;;/h1-11H;1-6H,(H,13,14);2*1H4
• InChIKey: GYGQSQHCVXIQNM-UHFFFAOYSA-N
• XLogP: 9.98
• TPSA: 91.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.44
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-bromo-3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridine;methane?

The IUPAC name of 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-bromo-3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridine;methane (CID 158402446) is 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-bromo-3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridine;methane.

What is the SMILES notation for 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-bromo-3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridine;methane?

The canonical SMILES for 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-bromo-3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridine;methane is Brc1cnc2[nH]cc(-c3ccoc3)c2c1.Brc1cnc2c(c1)c(-c1ccoc1)cn2OOSc1ccccc1.C.C.

What is the InChIKey of 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-bromo-3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridine;methane?

The InChIKey is GYGQSQHCVXIQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O3S.C11H7BrN2O.2CH4/c18-13-8-15-16(12-6-7-21-11-12)10-20(17(15)19-9-13)22-23-24-14-4-2-1-3-5-14;12-8-3-9-10(7-1-2-15-6-7)5-14-11(9)13-4-8;;/h1-11H;1-6H,(H,13,14);2*1H4.

What are the key properties of 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-bromo-3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridine;methane?

5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-bromo-3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridine;methane has a molecular weight of 698.44 g/mol, XLogP of 9.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-bromo-3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridine;methane is sourced from PubChem (CID 158402446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).