3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one

C25H31N3O4S — CID 20853380

About 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one

3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 20853380) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one
• PubChem CID: 20853380
• Molecular Formula: C25H31N3O4S
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.20
• IUPAC Name: 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one
• SMILES: CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4cc(C)ccc4C)CC3)ccc21
• InChI: InChI=1S/C25H31N3O4S/c1-18-4-5-19(2)24(16-18)26-11-13-27(14-12-26)25(30)9-15-33(31,32)22-6-7-23-21(17-22)8-10-28(23)20(3)29/h4-7,16-17H,8-15H2,1-3H3
• InChIKey: QMKYKURIUYDALO-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 78.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one?

The IUPAC name of 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one (CID 20853380) is 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one is CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4cc(C)ccc4C)CC3)ccc21.

What is the InChIKey of 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one?

The InChIKey is QMKYKURIUYDALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-18-4-5-19(2)24(16-18)26-11-13-27(14-12-26)25(30)9-15-33(31,32)22-6-7-23-21(17-22)8-10-28(23)20(3)29/h4-7,16-17H,8-15H2,1-3H3.

What are the key properties of 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one?

3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 469.61 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 20853380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).