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

C31H30BrN3O4 — CID 23759954

About (3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-hydroxyhex-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-hydroxyhex-3-en-2-yl]-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-2-one (PubChem CID 23759954) has the molecular formula C31H30BrN3O4 and a molecular weight of 588.50 g/mol. Its IUPAC name is (3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-hydroxyhex-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-hydroxyhex-3-en-2-yl]-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-2-one
• PubChem CID: 23759954
• Molecular Formula: C31H30BrN3O4
• Molecular Weight: 588.50 g/mol
• Exact Mass: 587.14
• IUPAC Name: (3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-hydroxyhex-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/CCO)[C@@]1(O)C(=O)N(Cc2ccc(N3N=C(c4ccccc4)CCC3=O)cc2)c2ccc(Br)cc21
• InChI: InChI=1S/C31H30BrN3O4/c1-21(7-5-6-18-36)31(39)26-19-24(32)12-16-28(26)34(30(31)38)20-22-10-13-25(14-11-22)35-29(37)17-15-27(33-35)23-8-3-2-4-9-23/h2-5,7-14,16,19,21,36,39H,6,15,17-18,20H2,1H3/b7-5+/t21-,31+/m1/s1
• InChIKey: JSFYFXRGOJAGKB-OBTPWZEYSA-N
• XLogP: 5.29
• TPSA: 93.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.50
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-hydroxyhex-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-hydroxyhex-3-en-2-yl]-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-2-one (CID 23759954) is (3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-hydroxyhex-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-hydroxyhex-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-hydroxyhex-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/CCO)[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-hydroxyhex-3-en-2-yl]-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-2-one?

The InChIKey is JSFYFXRGOJAGKB-OBTPWZEYSA-N. The full InChI is InChI=1S/C31H30BrN3O4/c1-21(7-5-6-18-36)31(39)26-19-24(32)12-16-28(26)34(30(31)38)20-22-10-13-25(14-11-22)35-29(37)17-15-27(33-35)23-8-3-2-4-9-23/h2-5,7-14,16,19,21,36,39H,6,15,17-18,20H2,1H3/b7-5+/t21-,31+/m1/s1.

What are the key properties of (3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-hydroxyhex-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-hydroxyhex-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 588.50 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-hydroxyhex-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 23759954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).