1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one;1-(2,4-dipyridin-3-yl-1,3-thiazol-5-yl)-2-phenylethanone;2-phenyl-1-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanone

C₆₂H₅₁N₇O₅S₂ — CID 158536526

About 1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one;1-(2,4-dipyridin-3-yl-1,3-thiazol-5-yl)-2-phenylethanone;2-phenyl-1-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanone

1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one;1-(2,4-dipyridin-3-yl-1,3-thiazol-5-yl)-2-phenylethanone;2-phenyl-1-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanone (PubChem CID 158536526) has the molecular formula C₆₂H₅₁N₇O₅S₂ and a molecular weight of 1038.27 g/mol. Its IUPAC name is 1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one;1-(2,4-dipyridin-3-yl-1,3-thiazol-5-yl)-2-phenylethanone;2-phenyl-1-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanone.

Molecular Properties

• Compound Name: 1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one;1-(2,4-dipyridin-3-yl-1,3-thiazol-5-yl)-2-phenylethanone;2-phenyl-1-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanone
• PubChem CID: 158536526
• Molecular Formula: C₆₂H₅₁N₇O₅S₂
• Molecular Weight: 1038.27 g/mol
• Exact Mass: 1037.34
• IUPAC Name: 1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one;1-(2,4-dipyridin-3-yl-1,3-thiazol-5-yl)-2-phenylethanone;2-phenyl-1-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanone
• SMILES: CCCCN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc21.O=C(Cc1ccccc1)c1sc(-c2cccnc2)nc1-c1ccccc1.O=C(Cc1ccccc1)c1sc(-c2cccnc2)nc1-c1cccnc1
• InChI: InChI=1S/C22H16N2OS.C21H15N3OS.C19H20N2O3/c25-19(14-16-8-3-1-4-9-16)21-20(17-10-5-2-6-11-17)24-22(26-21)18-12-7-13-23-15-18;25-18(12-15-6-2-1-3-7-15)20-19(16-8-4-10-22-13-16)24-21(26-20)17-9-5-11-23-14-17;1-2-3-12-21-16-10-5-4-8-14(16)19(24,18(21)23)13-17(22)15-9-6-7-11-20-15/h1-13,15H,14H2;1-11,13-14H,12H2;4-11,24H,2-3,12-13H2,1H3
• InChIKey: HNZYKRRXUDAIGZ-UHFFFAOYSA-N
• XLogP: 12.68
• TPSA: 169.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.27
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one;1-(2,4-dipyridin-3-yl-1,3-thiazol-5-yl)-2-phenylethanone;2-phenyl-1-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanone?

The IUPAC name of 1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one;1-(2,4-dipyridin-3-yl-1,3-thiazol-5-yl)-2-phenylethanone;2-phenyl-1-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanone (CID 158536526) is 1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one;1-(2,4-dipyridin-3-yl-1,3-thiazol-5-yl)-2-phenylethanone;2-phenyl-1-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanone.

What is the SMILES notation for 1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one;1-(2,4-dipyridin-3-yl-1,3-thiazol-5-yl)-2-phenylethanone;2-phenyl-1-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanone?

The canonical SMILES for 1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one;1-(2,4-dipyridin-3-yl-1,3-thiazol-5-yl)-2-phenylethanone;2-phenyl-1-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanone is CCCCN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc21.O=C(Cc1ccccc1)c1sc(-c2cccnc2)nc1-c1ccccc1.O=C(Cc1ccccc1)c1sc(-c2cccnc2)nc1-c1cccnc1.

What is the InChIKey of 1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one;1-(2,4-dipyridin-3-yl-1,3-thiazol-5-yl)-2-phenylethanone;2-phenyl-1-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanone?

The InChIKey is HNZYKRRXUDAIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2OS.C21H15N3OS.C19H20N2O3/c25-19(14-16-8-3-1-4-9-16)21-20(17-10-5-2-6-11-17)24-22(26-21)18-12-7-13-23-15-18;25-18(12-15-6-2-1-3-7-15)20-19(16-8-4-10-22-13-16)24-21(26-20)17-9-5-11-23-14-17;1-2-3-12-21-16-10-5-4-8-14(16)19(24,18(21)23)13-17(22)15-9-6-7-11-20-15/h1-13,15H,14H2;1-11,13-14H,12H2;4-11,24H,2-3,12-13H2,1H3.

What are the key properties of 1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one;1-(2,4-dipyridin-3-yl-1,3-thiazol-5-yl)-2-phenylethanone;2-phenyl-1-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanone?

1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one;1-(2,4-dipyridin-3-yl-1,3-thiazol-5-yl)-2-phenylethanone;2-phenyl-1-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanone has a molecular weight of 1038.27 g/mol, XLogP of 12.68, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one;1-(2,4-dipyridin-3-yl-1,3-thiazol-5-yl)-2-phenylethanone;2-phenyl-1-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanone is sourced from PubChem (CID 158536526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158536526 — identifiers, structure, computed properties (public domain)

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