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

C29H36N4O5S — CID 93472666

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

1-[4-[4-[1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 93472666) has the molecular formula C29H36N4O5S and a molecular weight of 552.70 g/mol. Its IUPAC name is 1-[4-[4-[1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone
• PubChem CID: 93472666
• Molecular Formula: C29H36N4O5S
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.24
• IUPAC Name: 1-[4-[4-[1-[[(2R)-1-acetyl-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)C[C@@H](C)N5C(C)=O)CC3)CC2)cc1
• InChI: InChI=1S/C29H36N4O5S/c1-20-18-25-19-27(8-9-28(25)33(20)22(3)35)39(37,38)32-12-10-24(11-13-32)29(36)31-16-14-30(15-17-31)26-6-4-23(5-7-26)21(2)34/h4-9,19-20,24H,10-18H2,1-3H3/t20-/m1/s1
• InChIKey: FHKPRWLPNNWZSL-HXUWFJFHSA-N
• XLogP: 2.94
• TPSA: 98.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone (CID 93472666) is 1-[4-[4-[1-[[(2R)-1-acetyl-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-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone?

The canonical SMILES for 1-[4-[4-[1-[[(2R)-1-acetyl-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)C[C@@H](C)N5C(C)=O)CC3)CC2)cc1.

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

The InChIKey is FHKPRWLPNNWZSL-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H36N4O5S/c1-20-18-25-19-27(8-9-28(25)33(20)22(3)35)39(37,38)32-12-10-24(11-13-32)29(36)31-16-14-30(15-17-31)26-6-4-23(5-7-26)21(2)34/h4-9,19-20,24H,10-18H2,1-3H3/t20-/m1/s1.

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

1-[4-[4-[1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 552.70 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 93472666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).