5-[2-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-one

C25H28ClN3O6S — CID 67343821

About 5-[2-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-one

5-[2-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-one (PubChem CID 67343821) has the molecular formula C25H28ClN3O6S and a molecular weight of 534.03 g/mol. Its IUPAC name is 5-[2-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-one.

Molecular Properties

• Compound Name: 5-[2-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-one
• PubChem CID: 67343821
• Molecular Formula: C25H28ClN3O6S
• Molecular Weight: 534.03 g/mol
• Exact Mass: 533.14
• IUPAC Name: 5-[2-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-one
• SMILES: CC1(C)OC(=O)C(CC(=O)N2CCc3cc(S(=O)(=O)N4CCN(c5cccc(Cl)c5)CC4)ccc32)O1
• InChI: InChI=1S/C25H28ClN3O6S/c1-25(2)34-22(24(31)35-25)16-23(30)29-9-8-17-14-20(6-7-21(17)29)36(32,33)28-12-10-27(11-13-28)19-5-3-4-18(26)15-19/h3-7,14-15,22H,8-13,16H2,1-2H3
• InChIKey: YZXYTXHDZLNFNV-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 96.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.03
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-one?

The IUPAC name of 5-[2-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-one (CID 67343821) is 5-[2-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-one.

What is the SMILES notation for 5-[2-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-one?

The canonical SMILES for 5-[2-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-one is CC1(C)OC(=O)C(CC(=O)N2CCc3cc(S(=O)(=O)N4CCN(c5cccc(Cl)c5)CC4)ccc32)O1.

What is the InChIKey of 5-[2-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-one?

The InChIKey is YZXYTXHDZLNFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O6S/c1-25(2)34-22(24(31)35-25)16-23(30)29-9-8-17-14-20(6-7-21(17)29)36(32,33)28-12-10-27(11-13-28)19-5-3-4-18(26)15-19/h3-7,14-15,22H,8-13,16H2,1-2H3.

What are the key properties of 5-[2-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-one?

5-[2-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-one has a molecular weight of 534.03 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-one is sourced from PubChem (CID 67343821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).