5-tert-butyl-1,3-dimethylindazole;6-tert-butyl-1,3-dimethylindazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylindazole;6-tert-butyl-2-methylindazole;5-tert-butyl-3-methyl-1H-isoindole

C₇₅H₁₀₁N₁₁ — CID 159601655

About 5-tert-butyl-1,3-dimethylindazole;6-tert-butyl-1,3-dimethylindazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylindazole;6-tert-butyl-2-methylindazole;5-tert-butyl-3-methyl-1H-isoindole

5-tert-butyl-1,3-dimethylindazole;6-tert-butyl-1,3-dimethylindazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylindazole;6-tert-butyl-2-methylindazole;5-tert-butyl-3-methyl-1H-isoindole (PubChem CID 159601655) has the molecular formula C₇₅H₁₀₁N₁₁ and a molecular weight of 1156.71 g/mol. Its IUPAC name is 5-tert-butyl-1,3-dimethylindazole;6-tert-butyl-1,3-dimethylindazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylindazole;6-tert-butyl-2-methylindazole;5-tert-butyl-3-methyl-1H-isoindole.

Molecular Properties

• Compound Name: 5-tert-butyl-1,3-dimethylindazole;6-tert-butyl-1,3-dimethylindazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylindazole;6-tert-butyl-2-methylindazole;5-tert-butyl-3-methyl-1H-isoindole
• PubChem CID: 159601655
• Molecular Formula: C₇₅H₁₀₁N₁₁
• Molecular Weight: 1156.71 g/mol
• Exact Mass: 1155.82
• IUPAC Name: 5-tert-butyl-1,3-dimethylindazole;6-tert-butyl-1,3-dimethylindazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylindazole;6-tert-butyl-2-methylindazole;5-tert-butyl-3-methyl-1H-isoindole
• SMILES: CC1=NCc2ccc(C(C)(C)C)cc21.Cc1nn(C)c2cc(C(C)(C)C)ccc12.Cc1nn(C)c2ccc(C(C)(C)C)cc12.Cn1cc2ccc(C(C)(C)C)cc2n1.Cn1cnc2cc(C(C)(C)C)ccc21.Cn1ncc2ccc(C(C)(C)C)cc21
• InChI: InChI=1S/2C13H18N2.C13H17N.3C12H16N2/c1-9-11-8-10(13(2,3)4)6-7-12(11)15(5)14-9;1-9-11-7-6-10(13(2,3)4)8-12(11)15(5)14-9;1-9-12-7-11(13(2,3)4)6-5-10(12)8-14-9;1-12(2,3)10-6-5-9-8-14(4)13-11(9)7-10;1-12(2,3)10-6-5-9-8-13-14(4)11(9)7-10;1-12(2,3)9-5-6-11-10(7-9)13-8-14(11)4/h2*6-8H,1-5H3;5-7H,8H2,1-4H3;3*5-8H,1-4H3
• InChIKey: MLODCGXBGVPYMA-UHFFFAOYSA-N
• XLogP: 18.28
• TPSA: 101.46 Ų
• H-Bond Acceptors: 11
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.71
LogP ≤ 5	18.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-dimethylindazole;6-tert-butyl-1,3-dimethylindazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylindazole;6-tert-butyl-2-methylindazole;5-tert-butyl-3-methyl-1H-isoindole?

The IUPAC name of 5-tert-butyl-1,3-dimethylindazole;6-tert-butyl-1,3-dimethylindazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylindazole;6-tert-butyl-2-methylindazole;5-tert-butyl-3-methyl-1H-isoindole (CID 159601655) is 5-tert-butyl-1,3-dimethylindazole;6-tert-butyl-1,3-dimethylindazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylindazole;6-tert-butyl-2-methylindazole;5-tert-butyl-3-methyl-1H-isoindole.

What is the SMILES notation for 5-tert-butyl-1,3-dimethylindazole;6-tert-butyl-1,3-dimethylindazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylindazole;6-tert-butyl-2-methylindazole;5-tert-butyl-3-methyl-1H-isoindole?

The canonical SMILES for 5-tert-butyl-1,3-dimethylindazole;6-tert-butyl-1,3-dimethylindazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylindazole;6-tert-butyl-2-methylindazole;5-tert-butyl-3-methyl-1H-isoindole is CC1=NCc2ccc(C(C)(C)C)cc21.Cc1nn(C)c2cc(C(C)(C)C)ccc12.Cc1nn(C)c2ccc(C(C)(C)C)cc12.Cn1cc2ccc(C(C)(C)C)cc2n1.Cn1cnc2cc(C(C)(C)C)ccc21.Cn1ncc2ccc(C(C)(C)C)cc21.

What is the InChIKey of 5-tert-butyl-1,3-dimethylindazole;6-tert-butyl-1,3-dimethylindazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylindazole;6-tert-butyl-2-methylindazole;5-tert-butyl-3-methyl-1H-isoindole?

The InChIKey is MLODCGXBGVPYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H18N2.C13H17N.3C12H16N2/c1-9-11-8-10(13(2,3)4)6-7-12(11)15(5)14-9;1-9-11-7-6-10(13(2,3)4)8-12(11)15(5)14-9;1-9-12-7-11(13(2,3)4)6-5-10(12)8-14-9;1-12(2,3)10-6-5-9-8-14(4)13-11(9)7-10;1-12(2,3)10-6-5-9-8-13-14(4)11(9)7-10;1-12(2,3)9-5-6-11-10(7-9)13-8-14(11)4/h2*6-8H,1-5H3;5-7H,8H2,1-4H3;3*5-8H,1-4H3.

What are the key properties of 5-tert-butyl-1,3-dimethylindazole;6-tert-butyl-1,3-dimethylindazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylindazole;6-tert-butyl-2-methylindazole;5-tert-butyl-3-methyl-1H-isoindole?

5-tert-butyl-1,3-dimethylindazole;6-tert-butyl-1,3-dimethylindazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylindazole;6-tert-butyl-2-methylindazole;5-tert-butyl-3-methyl-1H-isoindole has a molecular weight of 1156.71 g/mol, XLogP of 18.28, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-1,3-dimethylindazole;6-tert-butyl-1,3-dimethylindazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylindazole;6-tert-butyl-2-methylindazole;5-tert-butyl-3-methyl-1H-isoindole is sourced from PubChem (CID 159601655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159601655 — identifiers, structure, computed properties (public domain)

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