2-[2-(2-chlorophenyl)-4-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrazolo[3,4-b]pyridin-2-ium]-5-yl)acetamide

C29H28ClN6O3+ — CID 91150474

About 2-[2-(2-chlorophenyl)-4-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrazolo[3,4-b]pyridin-2-ium]-5-yl)acetamide

2-[2-(2-chlorophenyl)-4-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrazolo[3,4-b]pyridin-2-ium]-5-yl)acetamide (PubChem CID 91150474) has the molecular formula C29H28ClN6O3+ and a molecular weight of 544.04 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-4-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrazolo[3,4-b]pyridin-2-ium]-5-yl)acetamide.

Molecular Properties

• Compound Name: 2-[2-(2-chlorophenyl)-4-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrazolo[3,4-b]pyridin-2-ium]-5-yl)acetamide
• PubChem CID: 91150474
• Molecular Formula: C29H28ClN6O3+
• Molecular Weight: 544.04 g/mol
• Exact Mass: 543.19
• IUPAC Name: 2-[2-(2-chlorophenyl)-4-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrazolo[3,4-b]pyridin-2-ium]-5-yl)acetamide
• SMILES: CC(C)C1(C)N=C(c2ccccc2Cl)N(CC(=O)Nc2ccc3c(c2)CC2(C3)c3cccnc3N[N+]2=O)C1=O
• InChI: InChI=1S/C29H27ClN6O3/c1-17(2)28(3)27(38)35(26(33-28)21-7-4-5-9-23(21)30)16-24(37)32-20-11-10-18-14-29(15-19(18)13-20)22-8-6-12-31-25(22)34-36(29)39/h4-13,17H,14-16H2,1-3H3,(H-,31,32,34,37,39)/p+1
• InChIKey: ZBXURBAQLHHCMA-UHFFFAOYSA-O
• XLogP: 4.49
• TPSA: 106.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.04
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-4-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrazolo[3,4-b]pyridin-2-ium]-5-yl)acetamide?

The IUPAC name of 2-[2-(2-chlorophenyl)-4-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrazolo[3,4-b]pyridin-2-ium]-5-yl)acetamide (CID 91150474) is 2-[2-(2-chlorophenyl)-4-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrazolo[3,4-b]pyridin-2-ium]-5-yl)acetamide.

What is the SMILES notation for 2-[2-(2-chlorophenyl)-4-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrazolo[3,4-b]pyridin-2-ium]-5-yl)acetamide?

The canonical SMILES for 2-[2-(2-chlorophenyl)-4-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrazolo[3,4-b]pyridin-2-ium]-5-yl)acetamide is CC(C)C1(C)N=C(c2ccccc2Cl)N(CC(=O)Nc2ccc3c(c2)CC2(C3)c3cccnc3N[N+]2=O)C1=O.

What is the InChIKey of 2-[2-(2-chlorophenyl)-4-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrazolo[3,4-b]pyridin-2-ium]-5-yl)acetamide?

The InChIKey is ZBXURBAQLHHCMA-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H27ClN6O3/c1-17(2)28(3)27(38)35(26(33-28)21-7-4-5-9-23(21)30)16-24(37)32-20-11-10-18-14-29(15-19(18)13-20)22-8-6-12-31-25(22)34-36(29)39/h4-13,17H,14-16H2,1-3H3,(H-,31,32,34,37,39)/p+1.

What are the key properties of 2-[2-(2-chlorophenyl)-4-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrazolo[3,4-b]pyridin-2-ium]-5-yl)acetamide?

2-[2-(2-chlorophenyl)-4-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrazolo[3,4-b]pyridin-2-ium]-5-yl)acetamide has a molecular weight of 544.04 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-chlorophenyl)-4-methyl-5-oxo-4-propan-2-ylimidazol-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrazolo[3,4-b]pyridin-2-ium]-5-yl)acetamide is sourced from PubChem (CID 91150474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).