1-methyl-5-morpholin-4-ylsulfonyl-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]indol-2-one

C29H32N4O5S — CID 4979772

About 1-methyl-5-morpholin-4-ylsulfonyl-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]indol-2-one

1-methyl-5-morpholin-4-ylsulfonyl-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]indol-2-one (PubChem CID 4979772) has the molecular formula C29H32N4O5S and a molecular weight of 548.67 g/mol. Its IUPAC name is 1-methyl-5-morpholin-4-ylsulfonyl-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]indol-2-one.

Molecular Properties

• Compound Name: 1-methyl-5-morpholin-4-ylsulfonyl-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]indol-2-one
• PubChem CID: 4979772
• Molecular Formula: C29H32N4O5S
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.21
• IUPAC Name: 1-methyl-5-morpholin-4-ylsulfonyl-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]indol-2-one
• SMILES: CN1C(=O)C(=Cc2cn(CC(=O)N3CCCCC3)c3ccccc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21
• InChI: InChI=1S/C29H32N4O5S/c1-30-26-10-9-22(39(36,37)33-13-15-38-16-14-33)18-24(26)25(29(30)35)17-21-19-32(27-8-4-3-7-23(21)27)20-28(34)31-11-5-2-6-12-31/h3-4,7-10,17-19H,2,5-6,11-16,20H2,1H3
• InChIKey: GXHMLMBWVRVEHY-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 92.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-morpholin-4-ylsulfonyl-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]indol-2-one?

The IUPAC name of 1-methyl-5-morpholin-4-ylsulfonyl-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]indol-2-one (CID 4979772) is 1-methyl-5-morpholin-4-ylsulfonyl-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]indol-2-one.

What is the SMILES notation for 1-methyl-5-morpholin-4-ylsulfonyl-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]indol-2-one?

The canonical SMILES for 1-methyl-5-morpholin-4-ylsulfonyl-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]indol-2-one is CN1C(=O)C(=Cc2cn(CC(=O)N3CCCCC3)c3ccccc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21.

What is the InChIKey of 1-methyl-5-morpholin-4-ylsulfonyl-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]indol-2-one?

The InChIKey is GXHMLMBWVRVEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O5S/c1-30-26-10-9-22(39(36,37)33-13-15-38-16-14-33)18-24(26)25(29(30)35)17-21-19-32(27-8-4-3-7-23(21)27)20-28(34)31-11-5-2-6-12-31/h3-4,7-10,17-19H,2,5-6,11-16,20H2,1H3.

What are the key properties of 1-methyl-5-morpholin-4-ylsulfonyl-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]indol-2-one?

1-methyl-5-morpholin-4-ylsulfonyl-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]indol-2-one has a molecular weight of 548.67 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-5-morpholin-4-ylsulfonyl-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]indol-2-one is sourced from PubChem (CID 4979772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).