2-(5-bromoindol-1-yl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

C23H24BrN3OS — CID 4984773

About 2-(5-bromoindol-1-yl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

2-(5-bromoindol-1-yl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (PubChem CID 4984773) has the molecular formula C23H24BrN3OS and a molecular weight of 470.44 g/mol. Its IUPAC name is 2-(5-bromoindol-1-yl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(5-bromoindol-1-yl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
• PubChem CID: 4984773
• Molecular Formula: C23H24BrN3OS
• Molecular Weight: 470.44 g/mol
• Exact Mass: 469.08
• IUPAC Name: 2-(5-bromoindol-1-yl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
• SMILES: CC(C)(C)C1CCc2c(sc(NC(=O)Cn3ccc4cc(Br)ccc43)c2C#N)C1
• InChI: InChI=1S/C23H24BrN3OS/c1-23(2,3)15-4-6-17-18(12-25)22(29-20(17)11-15)26-21(28)13-27-9-8-14-10-16(24)5-7-19(14)27/h5,7-10,15H,4,6,11,13H2,1-3H3,(H,26,28)
• InChIKey: OSECZDRHRFPJGA-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 57.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.44
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromoindol-1-yl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?

The IUPAC name of 2-(5-bromoindol-1-yl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (CID 4984773) is 2-(5-bromoindol-1-yl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

What is the SMILES notation for 2-(5-bromoindol-1-yl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?

The canonical SMILES for 2-(5-bromoindol-1-yl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is CC(C)(C)C1CCc2c(sc(NC(=O)Cn3ccc4cc(Br)ccc43)c2C#N)C1.

What is the InChIKey of 2-(5-bromoindol-1-yl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?

The InChIKey is OSECZDRHRFPJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3OS/c1-23(2,3)15-4-6-17-18(12-25)22(29-20(17)11-15)26-21(28)13-27-9-8-14-10-16(24)5-7-19(14)27/h5,7-10,15H,4,6,11,13H2,1-3H3,(H,26,28).

What are the key properties of 2-(5-bromoindol-1-yl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?

2-(5-bromoindol-1-yl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide has a molecular weight of 470.44 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromoindol-1-yl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is sourced from PubChem (CID 4984773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).