2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(4-propan-2-ylphenyl)acetamide

C28H26N4O2 — CID 20891977

About 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(4-propan-2-ylphenyl)acetamide

2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 20891977) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 20891977
• Molecular Formula: C28H26N4O2
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.21
• IUPAC Name: 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(4-propan-2-ylphenyl)acetamide
• SMILES: CC(C)c1ccc(NC(=O)Cn2ncc3c4ccccc4n(Cc4ccccc4)c3c2=O)cc1
• InChI: InChI=1S/C28H26N4O2/c1-19(2)21-12-14-22(15-13-21)30-26(33)18-32-28(34)27-24(16-29-32)23-10-6-7-11-25(23)31(27)17-20-8-4-3-5-9-20/h3-16,19H,17-18H2,1-2H3,(H,30,33)
• InChIKey: VKPVMZRVRXQVSX-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 68.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(4-propan-2-ylphenyl)acetamide (CID 20891977) is 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)Cn2ncc3c4ccccc4n(Cc4ccccc4)c3c2=O)cc1.

What is the InChIKey of 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(4-propan-2-ylphenyl)acetamide?

The InChIKey is VKPVMZRVRXQVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2/c1-19(2)21-12-14-22(15-13-21)30-26(33)18-32-28(34)27-24(16-29-32)23-10-6-7-11-25(23)31(27)17-20-8-4-3-5-9-20/h3-16,19H,17-18H2,1-2H3,(H,30,33).

What are the key properties of 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(4-propan-2-ylphenyl)acetamide?

2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 450.54 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 20891977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).