2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]acetamide

C26H30N4O3 — CID 72718489

About 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]acetamide

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]acetamide (PubChem CID 72718489) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]acetamide
• PubChem CID: 72718489
• Molecular Formula: C26H30N4O3
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.23
• IUPAC Name: 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]acetamide
• SMILES: CC1(C)Cc2cccc(OCC(=O)NCCn3nc(-c4ccncc4)c4c3CCCC4)c2O1
• InChI: InChI=1S/C26H30N4O3/c1-26(2)16-19-6-5-9-22(25(19)33-26)32-17-23(31)28-14-15-30-21-8-4-3-7-20(21)24(29-30)18-10-12-27-13-11-18/h5-6,9-13H,3-4,7-8,14-17H2,1-2H3,(H,28,31)
• InChIKey: NECSNDJTTQPACO-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]acetamide?

The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]acetamide (CID 72718489) is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]acetamide.

What is the SMILES notation for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]acetamide?

The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]acetamide is CC1(C)Cc2cccc(OCC(=O)NCCn3nc(-c4ccncc4)c4c3CCCC4)c2O1.

What is the InChIKey of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]acetamide?

The InChIKey is NECSNDJTTQPACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-26(2)16-19-6-5-9-22(25(19)33-26)32-17-23(31)28-14-15-30-21-8-4-3-7-20(21)24(29-30)18-10-12-27-13-11-18/h5-6,9-13H,3-4,7-8,14-17H2,1-2H3,(H,28,31).

What are the key properties of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]acetamide?

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]acetamide has a molecular weight of 446.55 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]acetamide is sourced from PubChem (CID 72718489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).