2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]phthalazin-1-one

C32H30N6O4 — CID 23957755

About 2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]phthalazin-1-one

2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]phthalazin-1-one (PubChem CID 23957755) has the molecular formula C32H30N6O4 and a molecular weight of 562.63 g/mol. Its IUPAC name is 2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]phthalazin-1-one.

Molecular Properties

• Compound Name: 2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]phthalazin-1-one
• PubChem CID: 23957755
• Molecular Formula: C32H30N6O4
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.23
• IUPAC Name: 2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]phthalazin-1-one
• SMILES: C[C@@H](/C=C/CCn1cc(CCO)nn1)[C@]1(O)C(=O)N(c2ccccc2)c2ccc(-n3ncc4ccccc4c3=O)cc21
• InChI: InChI=1S/C32H30N6O4/c1-22(9-7-8-17-36-21-24(16-18-39)34-35-36)32(42)28-19-26(38-30(40)27-13-6-5-10-23(27)20-33-38)14-15-29(28)37(31(32)41)25-11-3-2-4-12-25/h2-7,9-15,19-22,39,42H,8,16-18H2,1H3/b9-7+/t22-,32+/m0/s1
• InChIKey: DMBXVHXQFLQVMK-GPKCROSOSA-N
• XLogP: 3.66
• TPSA: 126.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]phthalazin-1-one?

The IUPAC name of 2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]phthalazin-1-one (CID 23957755) is 2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]phthalazin-1-one.

What is the SMILES notation for 2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]phthalazin-1-one?

The canonical SMILES for 2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]phthalazin-1-one is C[C@@H](/C=C/CCn1cc(CCO)nn1)[C@]1(O)C(=O)N(c2ccccc2)c2ccc(-n3ncc4ccccc4c3=O)cc21.

What is the InChIKey of 2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]phthalazin-1-one?

The InChIKey is DMBXVHXQFLQVMK-GPKCROSOSA-N. The full InChI is InChI=1S/C32H30N6O4/c1-22(9-7-8-17-36-21-24(16-18-39)34-35-36)32(42)28-19-26(38-30(40)27-13-6-5-10-23(27)20-33-38)14-15-29(28)37(31(32)41)25-11-3-2-4-12-25/h2-7,9-15,19-22,39,42H,8,16-18H2,1H3/b9-7+/t22-,32+/m0/s1.

What are the key properties of 2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]phthalazin-1-one?

2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]phthalazin-1-one has a molecular weight of 562.63 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]phthalazin-1-one is sourced from PubChem (CID 23957755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).