[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

IUPAC[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
SMILESCC(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
InChIInChI=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
InChIKeyHCOJDFLYZHOAME-UHFFFAOYSA-N
MW1163.52 g/mol
LogP11.87
Rot. Bonds10

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 CID158438850
Molecular FormulaC68H74N8O6S2
Molecular Weight1163.52 g/mol
Exact Mass1162.52
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
SMILESCC(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
InChIInChI=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
InChIKeyHCOJDFLYZHOAME-UHFFFAOYSA-N
XLogP11.87
TPSA166.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.52
LogP ≤ 511.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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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).