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

C29H38N4O4S — CID 93472653

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

1-[(2R)-5-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 93472653) has the molecular formula C29H38N4O4S and a molecular weight of 538.71 g/mol. Its IUPAC name is 1-[(2R)-5-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2R)-5-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
• PubChem CID: 93472653
• Molecular Formula: C29H38N4O4S
• Molecular Weight: 538.71 g/mol
• Exact Mass: 538.26
• IUPAC Name: 1-[(2R)-5-[4-[4-(2,3-dimethylphenyl)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(c5cccc(C)c5C)CC4)CC3)cc2C[C@H]1C
• InChI: InChI=1S/C29H38N4O4S/c1-20-6-5-7-27(22(20)3)30-14-16-31(17-15-30)29(35)24-10-12-32(13-11-24)38(36,37)26-8-9-28-25(19-26)18-21(2)33(28)23(4)34/h5-9,19,21,24H,10-18H2,1-4H3/t21-/m1/s1
• InChIKey: DUGWMTLNSRGQDT-OAQYLSRUSA-N
• XLogP: 3.35
• TPSA: 81.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.71
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(2R)-5-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone (CID 93472653) is 1-[(2R)-5-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone.

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

The canonical SMILES for 1-[(2R)-5-[4-[4-(2,3-dimethylphenyl)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(c5cccc(C)c5C)CC4)CC3)cc2C[C@H]1C.

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

The InChIKey is DUGWMTLNSRGQDT-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H38N4O4S/c1-20-6-5-7-27(22(20)3)30-14-16-31(17-15-30)29(35)24-10-12-32(13-11-24)38(36,37)26-8-9-28-25(19-26)18-21(2)33(28)23(4)34/h5-9,19,21,24H,10-18H2,1-4H3/t21-/m1/s1.

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

1-[(2R)-5-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 538.71 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-5-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 93472653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).