(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-phenylindol-3-yl]hex-3-enamide

C39H38N4O5 — CID 23759708

About (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-phenylindol-3-yl]hex-3-enamide

(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-phenylindol-3-yl]hex-3-enamide (PubChem CID 23759708) has the molecular formula C39H38N4O5 and a molecular weight of 642.76 g/mol. Its IUPAC name is (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-phenylindol-3-yl]hex-3-enamide.

Molecular Properties

• Compound Name: (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-phenylindol-3-yl]hex-3-enamide
• PubChem CID: 23759708
• Molecular Formula: C39H38N4O5
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.28
• IUPAC Name: (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-phenylindol-3-yl]hex-3-enamide
• SMILES: C[C@@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@]1(O)C(=O)N(c2ccccc2)c2ccc(N3N=C(c4ccccc4)CCC3=O)cc21
• InChI: InChI=1S/C39H38N4O5/c1-28(12-11-19-36(45)41(24-25-44)27-29-13-5-2-6-14-29)39(48)33-26-32(20-22-35(33)42(38(39)47)31-17-9-4-10-18-31)43-37(46)23-21-34(40-43)30-15-7-3-8-16-30/h2-18,20,22,26,28,44,48H,19,21,23-25,27H2,1H3/b12-11+/t28-,39+/m0/s1
• InChIKey: OZUBVASEZGBRBY-DECASOBJSA-N
• XLogP: 5.69
• TPSA: 113.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	5.69
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 (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-phenylindol-3-yl]hex-3-enamide?

The IUPAC name of (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-phenylindol-3-yl]hex-3-enamide (CID 23759708) is (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-phenylindol-3-yl]hex-3-enamide.

What is the SMILES notation for (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-phenylindol-3-yl]hex-3-enamide?

The canonical SMILES for (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-phenylindol-3-yl]hex-3-enamide is C[C@@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@]1(O)C(=O)N(c2ccccc2)c2ccc(N3N=C(c4ccccc4)CCC3=O)cc21.

What is the InChIKey of (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-phenylindol-3-yl]hex-3-enamide?

The InChIKey is OZUBVASEZGBRBY-DECASOBJSA-N. The full InChI is InChI=1S/C39H38N4O5/c1-28(12-11-19-36(45)41(24-25-44)27-29-13-5-2-6-14-29)39(48)33-26-32(20-22-35(33)42(38(39)47)31-17-9-4-10-18-31)43-37(46)23-21-34(40-43)30-15-7-3-8-16-30/h2-18,20,22,26,28,44,48H,19,21,23-25,27H2,1H3/b12-11+/t28-,39+/m0/s1.

What are the key properties of (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-phenylindol-3-yl]hex-3-enamide?

(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-phenylindol-3-yl]hex-3-enamide has a molecular weight of 642.76 g/mol, XLogP of 5.69, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-phenylindol-3-yl]hex-3-enamide is sourced from PubChem (CID 23759708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).