5-tert-butyl-3-[2-methyl-2-(5-methyl-2,3-didehydro-4,5-dihydro-1-benzofuran-6-yl)propyl]-1H-pyrrolo[2,3-b]pyridine

C24H28N2O — CID 134354879

About 5-tert-butyl-3-[2-methyl-2-(5-methyl-2,3-didehydro-4,5-dihydro-1-benzofuran-6-yl)propyl]-1H-pyrrolo[2,3-b]pyridine

5-tert-butyl-3-[2-methyl-2-(5-methyl-2,3-didehydro-4,5-dihydro-1-benzofuran-6-yl)propyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 134354879) has the molecular formula C24H28N2O and a molecular weight of 360.50 g/mol. Its IUPAC name is 5-tert-butyl-3-[2-methyl-2-(5-methyl-2,3-didehydro-4,5-dihydro-1-benzofuran-6-yl)propyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 5-tert-butyl-3-[2-methyl-2-(5-methyl-2,3-didehydro-4,5-dihydro-1-benzofuran-6-yl)propyl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 134354879
• Molecular Formula: C24H28N2O
• Molecular Weight: 360.50 g/mol
• Exact Mass: 360.22
• IUPAC Name: 5-tert-butyl-3-[2-methyl-2-(5-methyl-2,3-didehydro-4,5-dihydro-1-benzofuran-6-yl)propyl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: CC1Cc2c#coc2C=C1C(C)(C)Cc1c[nH]c2ncc(C(C)(C)C)cc12
• InChI: InChI=1S/C24H28N2O/c1-15-9-16-7-8-27-21(16)11-20(15)24(5,6)12-17-13-25-22-19(17)10-18(14-26-22)23(2,3)4/h10-11,13-15H,9,12H2,1-6H3,(H,25,26)
• InChIKey: XQKWJWPEJJVEGE-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 41.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.50
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[2-methyl-2-(5-methyl-2,3-didehydro-4,5-dihydro-1-benzofuran-6-yl)propyl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 5-tert-butyl-3-[2-methyl-2-(5-methyl-2,3-didehydro-4,5-dihydro-1-benzofuran-6-yl)propyl]-1H-pyrrolo[2,3-b]pyridine (CID 134354879) is 5-tert-butyl-3-[2-methyl-2-(5-methyl-2,3-didehydro-4,5-dihydro-1-benzofuran-6-yl)propyl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 5-tert-butyl-3-[2-methyl-2-(5-methyl-2,3-didehydro-4,5-dihydro-1-benzofuran-6-yl)propyl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 5-tert-butyl-3-[2-methyl-2-(5-methyl-2,3-didehydro-4,5-dihydro-1-benzofuran-6-yl)propyl]-1H-pyrrolo[2,3-b]pyridine is CC1Cc2c#coc2C=C1C(C)(C)Cc1c[nH]c2ncc(C(C)(C)C)cc12.

What is the InChIKey of 5-tert-butyl-3-[2-methyl-2-(5-methyl-2,3-didehydro-4,5-dihydro-1-benzofuran-6-yl)propyl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is XQKWJWPEJJVEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O/c1-15-9-16-7-8-27-21(16)11-20(15)24(5,6)12-17-13-25-22-19(17)10-18(14-26-22)23(2,3)4/h10-11,13-15H,9,12H2,1-6H3,(H,25,26).

What are the key properties of 5-tert-butyl-3-[2-methyl-2-(5-methyl-2,3-didehydro-4,5-dihydro-1-benzofuran-6-yl)propyl]-1H-pyrrolo[2,3-b]pyridine?

5-tert-butyl-3-[2-methyl-2-(5-methyl-2,3-didehydro-4,5-dihydro-1-benzofuran-6-yl)propyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 360.50 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-3-[2-methyl-2-(5-methyl-2,3-didehydro-4,5-dihydro-1-benzofuran-6-yl)propyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 134354879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).