[2-[4-(1H-indazol-5-yl)-2-methylbut-3-yn-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone;2-[4-(3-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonylisoindole;5-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)but-1-ynyl]-1H-indazole

C₆₈H₇₄N₈O₆S₂ — CID 158438850

About [2-[4-(1H-indazol-5-yl)-2-methylbut-3-yn-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone;2-[4-(3-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonylisoindole;5-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)but-1-ynyl]-1H-indazole

[2-[4-(1H-indazol-5-yl)-2-methylbut-3-yn-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone;2-[4-(3-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonylisoindole;5-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)but-1-ynyl]-1H-indazole (PubChem CID 158438850) has the molecular formula C₆₈H₇₄N₈O₆S₂ and a molecular weight of 1163.52 g/mol. Its IUPAC name is [2-[4-(1H-indazol-5-yl)-2-methylbut-3-yn-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone;2-[4-(3-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonylisoindole;5-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)but-1-ynyl]-1H-indazole.

Molecular Properties

• Compound Name: [2-[4-(1H-indazol-5-yl)-2-methylbut-3-yn-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone;2-[4-(3-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonylisoindole;5-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)but-1-ynyl]-1H-indazole
• PubChem CID: 158438850
• Molecular Formula: C₆₈H₇₄N₈O₆S₂
• Molecular Weight: 1163.52 g/mol
• Exact Mass: 1162.52
• IUPAC Name: [2-[4-(1H-indazol-5-yl)-2-methylbut-3-yn-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone;2-[4-(3-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonylisoindole;5-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)but-1-ynyl]-1H-indazole
• SMILES: CC(C)(C#Cc1ccc2[nH]ncc2c1)N1Cc2ccc(S(C)(=O)=O)cc2C1.CC(C)(C#Cc1ccc2[nH]ncc2c1)N1Cc2cccc(C(=O)N3CCCCC3)c2C1.COc1cccc(CCC(C)(C)n2cc3ccc(S(C)(=O)=O)cc3c2)c1
• InChI: InChI=1S/C26H28N4O.C21H21N3O2S.C21H25NO3S/c1-26(2,12-11-19-9-10-24-21(15-19)16-27-28-24)30-17-20-7-6-8-22(23(20)18-30)25(31)29-13-4-3-5-14-29;1-21(2,9-8-15-4-7-20-17(10-15)12-22-23-20)24-13-16-5-6-19(27(3,25)26)11-18(16)14-24;1-21(2,11-10-16-6-5-7-19(12-16)25-3)22-14-17-8-9-20(26(4,23)24)13-18(17)15-22/h6-10,15-16H,3-5,13-14,17-18H2,1-2H3,(H,27,28);4-7,10-12H,13-14H2,1-3H3,(H,22,23);5-9,12-15H,10-11H2,1-4H3
• InChIKey: HCOJDFLYZHOAME-UHFFFAOYSA-N
• XLogP: 11.87
• TPSA: 166.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.52
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-(1H-indazol-5-yl)-2-methylbut-3-yn-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone;2-[4-(3-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonylisoindole;5-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)but-1-ynyl]-1H-indazole?

The IUPAC name of [2-[4-(1H-indazol-5-yl)-2-methylbut-3-yn-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone;2-[4-(3-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonylisoindole;5-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)but-1-ynyl]-1H-indazole (CID 158438850) is [2-[4-(1H-indazol-5-yl)-2-methylbut-3-yn-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone;2-[4-(3-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonylisoindole;5-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)but-1-ynyl]-1H-indazole.

What is the SMILES notation for [2-[4-(1H-indazol-5-yl)-2-methylbut-3-yn-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone;2-[4-(3-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonylisoindole;5-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)but-1-ynyl]-1H-indazole?

The canonical SMILES for [2-[4-(1H-indazol-5-yl)-2-methylbut-3-yn-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone;2-[4-(3-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonylisoindole;5-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)but-1-ynyl]-1H-indazole is CC(C)(C#Cc1ccc2[nH]ncc2c1)N1Cc2ccc(S(C)(=O)=O)cc2C1.CC(C)(C#Cc1ccc2[nH]ncc2c1)N1Cc2cccc(C(=O)N3CCCCC3)c2C1.COc1cccc(CCC(C)(C)n2cc3ccc(S(C)(=O)=O)cc3c2)c1.

What is the InChIKey of [2-[4-(1H-indazol-5-yl)-2-methylbut-3-yn-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone;2-[4-(3-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonylisoindole;5-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)but-1-ynyl]-1H-indazole?

The InChIKey is HCOJDFLYZHOAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O.C21H21N3O2S.C21H25NO3S/c1-26(2,12-11-19-9-10-24-21(15-19)16-27-28-24)30-17-20-7-6-8-22(23(20)18-30)25(31)29-13-4-3-5-14-29;1-21(2,9-8-15-4-7-20-17(10-15)12-22-23-20)24-13-16-5-6-19(27(3,25)26)11-18(16)14-24;1-21(2,11-10-16-6-5-7-19(12-16)25-3)22-14-17-8-9-20(26(4,23)24)13-18(17)15-22/h6-10,15-16H,3-5,13-14,17-18H2,1-2H3,(H,27,28);4-7,10-12H,13-14H2,1-3H3,(H,22,23);5-9,12-15H,10-11H2,1-4H3.

What are the key properties of [2-[4-(1H-indazol-5-yl)-2-methylbut-3-yn-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone;2-[4-(3-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonylisoindole;5-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)but-1-ynyl]-1H-indazole?

[2-[4-(1H-indazol-5-yl)-2-methylbut-3-yn-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone;2-[4-(3-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonylisoindole;5-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)but-1-ynyl]-1H-indazole has a molecular weight of 1163.52 g/mol, XLogP of 11.87, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(1H-indazol-5-yl)-2-methylbut-3-yn-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone;2-[4-(3-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonylisoindole;5-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)but-1-ynyl]-1H-indazole is sourced from PubChem (CID 158438850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158438850 — identifiers, structure, computed properties (public domain)

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