2-[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]phthalazin-1-one

C30H32N4O5 — CID 23788752

About 2-[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]phthalazin-1-one

2-[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]phthalazin-1-one (PubChem CID 23788752) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is 2-[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]phthalazin-1-one.

Molecular Properties

• Compound Name: 2-[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]phthalazin-1-one
• PubChem CID: 23788752
• Molecular Formula: C30H32N4O5
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.24
• IUPAC Name: 2-[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]phthalazin-1-one
• SMILES: C=CCN1C(=O)[C@](O)([C@H](C)/C=C/CC(=O)N2CCC[C@H]2CO)c2cc(-n3ncc4ccccc4c3=O)ccc21
• InChI: InChI=1S/C30H32N4O5/c1-3-15-33-26-14-13-22(34-28(37)24-11-5-4-9-21(24)18-31-34)17-25(26)30(39,29(33)38)20(2)8-6-12-27(36)32-16-7-10-23(32)19-35/h3-6,8-9,11,13-14,17-18,20,23,35,39H,1,7,10,12,15-16,19H2,2H3/b8-6+/t20-,23+,30+/m1/s1
• InChIKey: RUMNMXNQLKIMBN-VAFNGWHHSA-N
• XLogP: 2.67
• TPSA: 115.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]phthalazin-1-one?

The IUPAC name of 2-[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]phthalazin-1-one (CID 23788752) is 2-[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]phthalazin-1-one.

What is the SMILES notation for 2-[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]phthalazin-1-one?

The canonical SMILES for 2-[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]phthalazin-1-one is C=CCN1C(=O)[C@](O)([C@H](C)/C=C/CC(=O)N2CCC[C@H]2CO)c2cc(-n3ncc4ccccc4c3=O)ccc21.

What is the InChIKey of 2-[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]phthalazin-1-one?

The InChIKey is RUMNMXNQLKIMBN-VAFNGWHHSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-3-15-33-26-14-13-22(34-28(37)24-11-5-4-9-21(24)18-31-34)17-25(26)30(39,29(33)38)20(2)8-6-12-27(36)32-16-7-10-23(32)19-35/h3-6,8-9,11,13-14,17-18,20,23,35,39H,1,7,10,12,15-16,19H2,2H3/b8-6+/t20-,23+,30+/m1/s1.

What are the key properties of 2-[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]phthalazin-1-one?

2-[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]phthalazin-1-one has a molecular weight of 528.61 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]phthalazin-1-one is sourced from PubChem (CID 23788752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).