[3-acetyl-1-[2-(2-formyl-4-methylpyrrolidin-1-yl)-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-7-yl]methyl acetate

C25H27N5O5 — CID 171817553

About [3-acetyl-1-[2-(2-formyl-4-methylpyrrolidin-1-yl)-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-7-yl]methyl acetate

[3-acetyl-1-[2-(2-formyl-4-methylpyrrolidin-1-yl)-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-7-yl]methyl acetate (PubChem CID 171817553) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is [3-acetyl-1-[2-(2-formyl-4-methylpyrrolidin-1-yl)-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-7-yl]methyl acetate.

Molecular Properties

• Compound Name: [3-acetyl-1-[2-(2-formyl-4-methylpyrrolidin-1-yl)-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-7-yl]methyl acetate
• PubChem CID: 171817553
• Molecular Formula: C25H27N5O5
• Molecular Weight: 477.52 g/mol
• Exact Mass: 477.20
• IUPAC Name: [3-acetyl-1-[2-(2-formyl-4-methylpyrrolidin-1-yl)-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-7-yl]methyl acetate
• SMILES: CC(=O)OCc1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC(=O)N3CC(C)CC3C=O)c12
• InChI: InChI=1S/C25H27N5O5/c1-14-5-21(12-31)29(10-14)23(34)11-30-25-19(13-35-17(4)33)6-18(20-8-26-16(3)27-9-20)7-22(25)24(28-30)15(2)32/h6-9,12,14,21H,5,10-11,13H2,1-4H3
• InChIKey: QKRPIMSEBAOVLQ-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 124.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.52
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-[2-(2-formyl-4-methylpyrrolidin-1-yl)-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-7-yl]methyl acetate?

The IUPAC name of [3-acetyl-1-[2-(2-formyl-4-methylpyrrolidin-1-yl)-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-7-yl]methyl acetate (CID 171817553) is [3-acetyl-1-[2-(2-formyl-4-methylpyrrolidin-1-yl)-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-7-yl]methyl acetate.

What is the SMILES notation for [3-acetyl-1-[2-(2-formyl-4-methylpyrrolidin-1-yl)-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-7-yl]methyl acetate?

The canonical SMILES for [3-acetyl-1-[2-(2-formyl-4-methylpyrrolidin-1-yl)-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-7-yl]methyl acetate is CC(=O)OCc1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC(=O)N3CC(C)CC3C=O)c12.

What is the InChIKey of [3-acetyl-1-[2-(2-formyl-4-methylpyrrolidin-1-yl)-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-7-yl]methyl acetate?

The InChIKey is QKRPIMSEBAOVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5/c1-14-5-21(12-31)29(10-14)23(34)11-30-25-19(13-35-17(4)33)6-18(20-8-26-16(3)27-9-20)7-22(25)24(28-30)15(2)32/h6-9,12,14,21H,5,10-11,13H2,1-4H3.

What are the key properties of [3-acetyl-1-[2-(2-formyl-4-methylpyrrolidin-1-yl)-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-7-yl]methyl acetate?

[3-acetyl-1-[2-(2-formyl-4-methylpyrrolidin-1-yl)-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-7-yl]methyl acetate has a molecular weight of 477.52 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyl-1-[2-(2-formyl-4-methylpyrrolidin-1-yl)-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-7-yl]methyl acetate is sourced from PubChem (CID 171817553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).