(3S)-1-benzyl-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)indol-2-one

C36H38N4O5 — CID 23902298

About (3S)-1-benzyl-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)indol-2-one

(3S)-1-benzyl-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)indol-2-one (PubChem CID 23902298) has the molecular formula C36H38N4O5 and a molecular weight of 606.72 g/mol. Its IUPAC name is (3S)-1-benzyl-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)indol-2-one.

Molecular Properties

• Compound Name: (3S)-1-benzyl-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)indol-2-one
• PubChem CID: 23902298
• Molecular Formula: C36H38N4O5
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.28
• IUPAC Name: (3S)-1-benzyl-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)indol-2-one
• SMILES: C[C@H](/C=C/CC(=O)N1CCC[C@H]1CO)[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(N3N=C(c4ccccc4)CCC3=O)cc21
• InChI: InChI=1S/C36H38N4O5/c1-25(10-8-16-33(42)38-21-9-15-29(38)24-41)36(45)30-22-28(40-34(43)20-18-31(37-40)27-13-6-3-7-14-27)17-19-32(30)39(35(36)44)23-26-11-4-2-5-12-26/h2-8,10-14,17,19,22,25,29,41,45H,9,15-16,18,20-21,23-24H2,1H3/b10-8+/t25-,29+,36+/m1/s1
• InChIKey: ANNWKLFCSOEACL-QJNVJGOISA-N
• XLogP: 4.52
• TPSA: 113.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)indol-2-one?

The IUPAC name of (3S)-1-benzyl-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)indol-2-one (CID 23902298) is (3S)-1-benzyl-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)indol-2-one.

What is the SMILES notation for (3S)-1-benzyl-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)indol-2-one?

The canonical SMILES for (3S)-1-benzyl-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)indol-2-one is C[C@H](/C=C/CC(=O)N1CCC[C@H]1CO)[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(N3N=C(c4ccccc4)CCC3=O)cc21.

What is the InChIKey of (3S)-1-benzyl-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)indol-2-one?

The InChIKey is ANNWKLFCSOEACL-QJNVJGOISA-N. The full InChI is InChI=1S/C36H38N4O5/c1-25(10-8-16-33(42)38-21-9-15-29(38)24-41)36(45)30-22-28(40-34(43)20-18-31(37-40)27-13-6-3-7-14-27)17-19-32(30)39(35(36)44)23-26-11-4-2-5-12-26/h2-8,10-14,17,19,22,25,29,41,45H,9,15-16,18,20-21,23-24H2,1H3/b10-8+/t25-,29+,36+/m1/s1.

What are the key properties of (3S)-1-benzyl-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)indol-2-one?

(3S)-1-benzyl-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)indol-2-one has a molecular weight of 606.72 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-benzyl-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)indol-2-one is sourced from PubChem (CID 23902298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).