(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-5-(2-oxoazetidin-1-yl)indol-2-one

C28H31N5O4 — CID 23957760

About (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-5-(2-oxoazetidin-1-yl)indol-2-one

(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-5-(2-oxoazetidin-1-yl)indol-2-one (PubChem CID 23957760) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-5-(2-oxoazetidin-1-yl)indol-2-one.

Molecular Properties

• Compound Name: (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-5-(2-oxoazetidin-1-yl)indol-2-one
• PubChem CID: 23957760
• Molecular Formula: C28H31N5O4
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.24
• IUPAC Name: (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-5-(2-oxoazetidin-1-yl)indol-2-one
• SMILES: C[C@@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@]1(O)C(=O)N(C)c2ccc(N3CCC3=O)cc21
• InChI: InChI=1S/C28H31N5O4/c1-19(8-6-7-14-32-17-24(29-30-32)22(18-34)20-9-4-3-5-10-20)28(37)23-16-21(33-15-13-26(33)35)11-12-25(23)31(2)27(28)36/h3-6,8-12,16-17,19,22,34,37H,7,13-15,18H2,1-2H3/b8-6+/t19-,22?,28+/m0/s1
• InChIKey: DXDUEVUFEAQYOY-MLIQGISNSA-N
• XLogP: 2.59
• TPSA: 111.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	2.59
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 (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-5-(2-oxoazetidin-1-yl)indol-2-one?

The IUPAC name of (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-5-(2-oxoazetidin-1-yl)indol-2-one (CID 23957760) is (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-5-(2-oxoazetidin-1-yl)indol-2-one.

What is the SMILES notation for (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-5-(2-oxoazetidin-1-yl)indol-2-one?

The canonical SMILES for (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-5-(2-oxoazetidin-1-yl)indol-2-one is C[C@@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@]1(O)C(=O)N(C)c2ccc(N3CCC3=O)cc21.

What is the InChIKey of (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-5-(2-oxoazetidin-1-yl)indol-2-one?

The InChIKey is DXDUEVUFEAQYOY-MLIQGISNSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-19(8-6-7-14-32-17-24(29-30-32)22(18-34)20-9-4-3-5-10-20)28(37)23-16-21(33-15-13-26(33)35)11-12-25(23)31(2)27(28)36/h3-6,8-12,16-17,19,22,34,37H,7,13-15,18H2,1-2H3/b8-6+/t19-,22?,28+/m0/s1.

What are the key properties of (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-5-(2-oxoazetidin-1-yl)indol-2-one?

(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-5-(2-oxoazetidin-1-yl)indol-2-one has a molecular weight of 501.59 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-5-(2-oxoazetidin-1-yl)indol-2-one is sourced from PubChem (CID 23957760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).