3-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1,3-oxazolidin-2-one

C28H31N5O5 — CID 23817819

About 3-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1,3-oxazolidin-2-one

3-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 23817819) has the molecular formula C28H31N5O5 and a molecular weight of 517.59 g/mol. Its IUPAC name is 3-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1,3-oxazolidin-2-one
• PubChem CID: 23817819
• Molecular Formula: C28H31N5O5
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.23
• IUPAC Name: 3-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1,3-oxazolidin-2-one
• SMILES: C[C@H](/C=C/CCn1cc(CCO)nn1)[C@@]1(O)C(=O)N(Cc2cccc(N3CCOC3=O)c2)c2ccccc21
• InChI: InChI=1S/C28H31N5O5/c1-20(7-4-5-13-31-19-22(12-15-34)29-30-31)28(37)24-10-2-3-11-25(24)33(26(28)35)18-21-8-6-9-23(17-21)32-14-16-38-27(32)36/h2-4,6-11,17,19-20,34,37H,5,12-16,18H2,1H3/b7-4+/t20-,28+/m1/s1
• InChIKey: ACHJLUVZUZWTPE-GEAFMGIQSA-N
• XLogP: 2.79
• TPSA: 121.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	2.79
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 3-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1,3-oxazolidin-2-one?

The IUPAC name of 3-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1,3-oxazolidin-2-one (CID 23817819) is 3-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1,3-oxazolidin-2-one.

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

The canonical SMILES for 3-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1,3-oxazolidin-2-one is C[C@H](/C=C/CCn1cc(CCO)nn1)[C@@]1(O)C(=O)N(Cc2cccc(N3CCOC3=O)c2)c2ccccc21.

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

The InChIKey is ACHJLUVZUZWTPE-GEAFMGIQSA-N. The full InChI is InChI=1S/C28H31N5O5/c1-20(7-4-5-13-31-19-22(12-15-34)29-30-31)28(37)24-10-2-3-11-25(24)33(26(28)35)18-21-8-6-9-23(17-21)32-14-16-38-27(32)36/h2-4,6-11,17,19-20,34,37H,5,12-16,18H2,1H3/b7-4+/t20-,28+/m1/s1.

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

3-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 517.59 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 23817819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).