(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one

C37H36BrN3O6 — CID 23958091

About (3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one

(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one (PubChem CID 23958091) has the molecular formula C37H36BrN3O6 and a molecular weight of 698.61 g/mol. Its IUPAC name is (3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one.

Molecular Properties

• Compound Name: (3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one
• PubChem CID: 23958091
• Molecular Formula: C37H36BrN3O6
• Molecular Weight: 698.61 g/mol
• Exact Mass: 697.18
• IUPAC Name: (3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one
• SMILES: COc1cccn(-c2ccc(CN3C(=O)[C@](O)([C@H](C)/C=C/CC(=O)N4Cc5ccccc5C[C@H]4CO)c4cc(Br)ccc43)cc2)c1=O
• InChI: InChI=1S/C37H36BrN3O6/c1-24(7-5-11-34(43)40-22-27-9-4-3-8-26(27)19-30(40)23-42)37(46)31-20-28(38)14-17-32(31)41(36(37)45)21-25-12-15-29(16-13-25)39-18-6-10-33(47-2)35(39)44/h3-10,12-18,20,24,30,42,46H,11,19,21-23H2,1-2H3/b7-5+/t24-,30+,37+/m1/s1
• InChIKey: RUKUWPLHQCZHJW-PBPNIRBISA-N
• XLogP: 4.87
• TPSA: 112.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.61
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one?

The IUPAC name of (3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one (CID 23958091) is (3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one.

What is the SMILES notation for (3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one?

The canonical SMILES for (3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one is COc1cccn(-c2ccc(CN3C(=O)[C@](O)([C@H](C)/C=C/CC(=O)N4Cc5ccccc5C[C@H]4CO)c4cc(Br)ccc43)cc2)c1=O.

What is the InChIKey of (3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one?

The InChIKey is RUKUWPLHQCZHJW-PBPNIRBISA-N. The full InChI is InChI=1S/C37H36BrN3O6/c1-24(7-5-11-34(43)40-22-27-9-4-3-8-26(27)19-30(40)23-42)37(46)31-20-28(38)14-17-32(31)41(36(37)45)21-25-12-15-29(16-13-25)39-18-6-10-33(47-2)35(39)44/h3-10,12-18,20,24,30,42,46H,11,19,21-23H2,1-2H3/b7-5+/t24-,30+,37+/m1/s1.

What are the key properties of (3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one?

(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one has a molecular weight of 698.61 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 23958091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).