(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one

C29H32BrN3O5 — CID 23874321

About (3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one

(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one (PubChem CID 23874321) has the molecular formula C29H32BrN3O5 and a molecular weight of 582.50 g/mol. Its IUPAC name is (3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one.

Molecular Properties

• Compound Name: (3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one
• PubChem CID: 23874321
• Molecular Formula: C29H32BrN3O5
• Molecular Weight: 582.50 g/mol
• Exact Mass: 581.15
• IUPAC Name: (3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one
• SMILES: C[C@@H](/C=C/CC(=O)N1CCC[C@H]1CO)[C@]1(O)C(=O)N(Cc2ccc(N3CCC3=O)cc2)c2ccc(Br)cc21
• InChI: InChI=1S/C29H32BrN3O5/c1-19(4-2-6-26(35)31-14-3-5-23(31)18-34)29(38)24-16-21(30)9-12-25(24)33(28(29)37)17-20-7-10-22(11-8-20)32-15-13-27(32)36/h2,4,7-12,16,19,23,34,38H,3,5-6,13-15,17-18H2,1H3/b4-2+/t19-,23-,29+/m0/s1
• InChIKey: YRLSNLDMGKVXCT-BCYGCUNNSA-N
• XLogP: 3.49
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.50
LogP ≤ 5	3.49
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 (3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one?

The IUPAC name of (3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one (CID 23874321) is (3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one.

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

The canonical SMILES for (3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one is C[C@@H](/C=C/CC(=O)N1CCC[C@H]1CO)[C@]1(O)C(=O)N(Cc2ccc(N3CCC3=O)cc2)c2ccc(Br)cc21.

What is the InChIKey of (3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one?

The InChIKey is YRLSNLDMGKVXCT-BCYGCUNNSA-N. The full InChI is InChI=1S/C29H32BrN3O5/c1-19(4-2-6-26(35)31-14-3-5-23(31)18-34)29(38)24-16-21(30)9-12-25(24)33(28(29)37)17-20-7-10-22(11-8-20)32-15-13-27(32)36/h2,4,7-12,16,19,23,34,38H,3,5-6,13-15,17-18H2,1H3/b4-2+/t19-,23-,29+/m0/s1.

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

(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one has a molecular weight of 582.50 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 23874321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).