1-[5-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone

C27H33ClN4O4S — CID 20910602

About 1-[5-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone

1-[5-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 20910602) has the molecular formula C27H33ClN4O4S and a molecular weight of 545.11 g/mol. Its IUPAC name is 1-[5-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
• PubChem CID: 20910602
• Molecular Formula: C27H33ClN4O4S
• Molecular Weight: 545.11 g/mol
• Exact Mass: 544.19
• IUPAC Name: 1-[5-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
• SMILES: CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)CC3)cc2CC1C
• InChI: InChI=1S/C27H33ClN4O4S/c1-19-17-22-18-25(7-8-26(22)32(19)20(2)33)37(35,36)31-11-9-21(10-12-31)27(34)30-15-13-29(14-16-30)24-5-3-23(28)4-6-24/h3-8,18-19,21H,9-17H2,1-2H3
• InChIKey: XYZZSEFVOZAVHO-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 81.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.11
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone?

The IUPAC name of 1-[5-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone (CID 20910602) is 1-[5-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone.

What is the SMILES notation for 1-[5-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone?

The canonical SMILES for 1-[5-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)CC3)cc2CC1C.

What is the InChIKey of 1-[5-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone?

The InChIKey is XYZZSEFVOZAVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O4S/c1-19-17-22-18-25(7-8-26(22)32(19)20(2)33)37(35,36)31-11-9-21(10-12-31)27(34)30-15-13-29(14-16-30)24-5-3-23(28)4-6-24/h3-8,18-19,21H,9-17H2,1-2H3.

What are the key properties of 1-[5-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone?

1-[5-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 545.11 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 20910602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).