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

C35H35BrN6O4 — CID 23874346

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

(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-2-one (PubChem CID 23874346) has the molecular formula C35H35BrN6O4 and a molecular weight of 683.61 g/mol. Its IUPAC name is (3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-2-one.

Molecular Properties

• Compound Name: (3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-2-one
• PubChem CID: 23874346
• Molecular Formula: C35H35BrN6O4
• Molecular Weight: 683.61 g/mol
• Exact Mass: 682.19
• IUPAC Name: (3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-2-one
• SMILES: C[C@H](/C=C/CCn1cc(CCO)nn1)[C@@]1(O)C(=O)N(Cc2ccc(N3N=C(c4ccccc4)CCC3=O)cc2)c2ccc(Br)cc21
• InChI: InChI=1S/C35H35BrN6O4/c1-24(7-5-6-19-40-23-28(18-20-43)37-39-40)35(46)30-21-27(36)12-16-32(30)41(34(35)45)22-25-10-13-29(14-11-25)42-33(44)17-15-31(38-42)26-8-3-2-4-9-26/h2-5,7-14,16,21,23-24,43,46H,6,15,17-20,22H2,1H3/b7-5+/t24-,35+/m1/s1
• InChIKey: VJYPPYSOJYTPKM-URYZJYGOSA-N
• XLogP: 5.12
• TPSA: 124.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.61
LogP ≤ 5	5.12
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)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-2-one?

The IUPAC name of (3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-2-one (CID 23874346) is (3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-2-one.

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

The canonical SMILES for (3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-2-one is C[C@H](/C=C/CCn1cc(CCO)nn1)[C@@]1(O)C(=O)N(Cc2ccc(N3N=C(c4ccccc4)CCC3=O)cc2)c2ccc(Br)cc21.

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

The InChIKey is VJYPPYSOJYTPKM-URYZJYGOSA-N. The full InChI is InChI=1S/C35H35BrN6O4/c1-24(7-5-6-19-40-23-28(18-20-43)37-39-40)35(46)30-21-27(36)12-16-32(30)41(34(35)45)22-25-10-13-29(14-11-25)42-33(44)17-15-31(38-42)26-8-3-2-4-9-26/h2-5,7-14,16,21,23-24,43,46H,6,15,17-20,22H2,1H3/b7-5+/t24-,35+/m1/s1.

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

(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-2-one has a molecular weight of 683.61 g/mol, XLogP of 5.12, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 23874346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).