1-[4-[4-[1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone

C31H38N4O5S — CID 24792060

About 1-[4-[4-[1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 24792060) has the molecular formula C31H38N4O5S and a molecular weight of 578.74 g/mol. Its IUPAC name is 1-[4-[4-[1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone
• PubChem CID: 24792060
• Molecular Formula: C31H38N4O5S
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.26
• IUPAC Name: 1-[4-[4-[1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone
• SMILES: CC(=O)c1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)CC(C)N5C(=O)C4CC4)CC3)CC2)cc1
• InChI: InChI=1S/C31H38N4O5S/c1-21-19-26-20-28(9-10-29(26)35(21)31(38)24-3-4-24)41(39,40)34-13-11-25(12-14-34)30(37)33-17-15-32(16-18-33)27-7-5-23(6-8-27)22(2)36/h5-10,20-21,24-25H,3-4,11-19H2,1-2H3
• InChIKey: NJCPXRBJOBQJGQ-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 98.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.74
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone?

The IUPAC name of 1-[4-[4-[1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone (CID 24792060) is 1-[4-[4-[1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone.

What is the SMILES notation for 1-[4-[4-[1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone?

The canonical SMILES for 1-[4-[4-[1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)CC(C)N5C(=O)C4CC4)CC3)CC2)cc1.

What is the InChIKey of 1-[4-[4-[1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone?

The InChIKey is NJCPXRBJOBQJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O5S/c1-21-19-26-20-28(9-10-29(26)35(21)31(38)24-3-4-24)41(39,40)34-13-11-25(12-14-34)30(37)33-17-15-32(16-18-33)27-7-5-23(6-8-27)22(2)36/h5-10,20-21,24-25H,3-4,11-19H2,1-2H3.

What are the key properties of 1-[4-[4-[1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone?

1-[4-[4-[1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 578.74 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 24792060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).