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

C28H33BrN2O4 — CID 23902079

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

(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[4-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one (PubChem CID 23902079) has the molecular formula C28H33BrN2O4 and a molecular weight of 541.49 g/mol. Its IUPAC name is (3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[4-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one.

Molecular Properties

• Compound Name: (3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[4-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one
• PubChem CID: 23902079
• Molecular Formula: C28H33BrN2O4
• Molecular Weight: 541.49 g/mol
• Exact Mass: 540.16
• IUPAC Name: (3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[4-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one
• SMILES: C[C@@H](/C=C/CCO)[C@]1(O)C(=O)N(Cc2ccc(N3CCCCCCC3=O)cc2)c2ccc(Br)cc21
• InChI: InChI=1S/C28H33BrN2O4/c1-20(8-5-7-17-32)28(35)24-18-22(29)12-15-25(24)31(27(28)34)19-21-10-13-23(14-11-21)30-16-6-3-2-4-9-26(30)33/h5,8,10-15,18,20,32,35H,2-4,6-7,9,16-17,19H2,1H3/b8-5+/t20-,28+/m0/s1
• InChIKey: NHJIIHYCRCNEEH-GPZVPHGXSA-N
• XLogP: 5.06
• TPSA: 81.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.49
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-hydroxyhex-3-en-2-yl]-1-[[4-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one?

The IUPAC name of (3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[4-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one (CID 23902079) is (3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[4-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one.

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

The canonical SMILES for (3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[4-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one is C[C@@H](/C=C/CCO)[C@]1(O)C(=O)N(Cc2ccc(N3CCCCCCC3=O)cc2)c2ccc(Br)cc21.

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

The InChIKey is NHJIIHYCRCNEEH-GPZVPHGXSA-N. The full InChI is InChI=1S/C28H33BrN2O4/c1-20(8-5-7-17-32)28(35)24-18-22(29)12-15-25(24)31(27(28)34)19-21-10-13-23(14-11-21)30-16-6-3-2-4-9-26(30)33/h5,8,10-15,18,20,32,35H,2-4,6-7,9,16-17,19H2,1H3/b8-5+/t20-,28+/m0/s1.

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

(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[4-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one has a molecular weight of 541.49 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[4-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 23902079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).