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

C35H36N6O4 — CID 23789007

About (3S)-1-benzyl-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-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-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)indol-2-one (PubChem CID 23789007) has the molecular formula C35H36N6O4 and a molecular weight of 604.71 g/mol. Its IUPAC name is (3S)-1-benzyl-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-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-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)indol-2-one
• PubChem CID: 23789007
• Molecular Formula: C35H36N6O4
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.28
• IUPAC Name: (3S)-1-benzyl-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)indol-2-one
• SMILES: C[C@H](/C=C/CCn1cc(CCO)nn1)[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(N3N=C(c4ccccc4)CCC3=O)cc21
• InChI: InChI=1S/C35H36N6O4/c1-25(10-8-9-20-39-24-28(19-21-42)36-38-39)35(45)30-22-29(41-33(43)18-16-31(37-41)27-13-6-3-7-14-27)15-17-32(30)40(34(35)44)23-26-11-4-2-5-12-26/h2-8,10-15,17,22,24-25,42,45H,9,16,18-21,23H2,1H3/b10-8+/t25-,35+/m1/s1
• InChIKey: IFHHTYUXPBVEOL-XEBRBPPVSA-N
• XLogP: 4.36
• TPSA: 124.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[4-(2-hydroxyethyl)triazol-1-yl]hex-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-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)indol-2-one (CID 23789007) is (3S)-1-benzyl-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-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-[4-(2-hydroxyethyl)triazol-1-yl]hex-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-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)indol-2-one is C[C@H](/C=C/CCn1cc(CCO)nn1)[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-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)indol-2-one?

The InChIKey is IFHHTYUXPBVEOL-XEBRBPPVSA-N. The full InChI is InChI=1S/C35H36N6O4/c1-25(10-8-9-20-39-24-28(19-21-42)36-38-39)35(45)30-22-29(41-33(43)18-16-31(37-41)27-13-6-3-7-14-27)15-17-32(30)40(34(35)44)23-26-11-4-2-5-12-26/h2-8,10-15,17,22,24-25,42,45H,9,16,18-21,23H2,1H3/b10-8+/t25-,35+/m1/s1.

What are the key properties of (3S)-1-benzyl-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-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-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)indol-2-one has a molecular weight of 604.71 g/mol, XLogP of 4.36, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-benzyl-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)indol-2-one is sourced from PubChem (CID 23789007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).