2-[2-[4-[3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

C34H32N4O5S — CID 98388988

About 2-[2-[4-[3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-[4-[3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 98388988) has the molecular formula C34H32N4O5S and a molecular weight of 608.72 g/mol. Its IUPAC name is 2-[2-[4-[3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[4-[3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 98388988
• Molecular Formula: C34H32N4O5S
• Molecular Weight: 608.72 g/mol
• Exact Mass: 608.21
• IUPAC Name: 2-[2-[4-[3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
• SMILES: C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1
• InChI: InChI=1S/C34H32N4O5S/c1-23-21-25-7-2-3-14-30(25)38(23)44(42,43)27-11-4-10-26(22-27)32(39)36-18-15-35(16-19-36)17-20-37-33(40)28-12-5-8-24-9-6-13-29(31(24)28)34(37)41/h2-14,22-23H,15-21H2,1H3/t23-/m1/s1
• InChIKey: FQGXTNQYQZNYIG-HSZRJFAPSA-N
• XLogP: 4.03
• TPSA: 98.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.72
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[2-[4-[3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (CID 98388988) is 2-[2-[4-[3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[2-[4-[3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[2-[4-[3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1.

What is the InChIKey of 2-[2-[4-[3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is FQGXTNQYQZNYIG-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H32N4O5S/c1-23-21-25-7-2-3-14-30(25)38(23)44(42,43)27-11-4-10-26(22-27)32(39)36-18-15-35(16-19-36)17-20-37-33(40)28-12-5-8-24-9-6-13-29(31(24)28)34(37)41/h2-14,22-23H,15-21H2,1H3/t23-/m1/s1.

What are the key properties of 2-[2-[4-[3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?

2-[2-[4-[3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 608.72 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 98388988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).