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

C30H35N5O4 — CID 23817813

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

(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one (PubChem CID 23817813) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one.

Molecular Properties

• Compound Name: (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one
• PubChem CID: 23817813
• Molecular Formula: C30H35N5O4
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.27
• IUPAC Name: (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one
• SMILES: C[C@H](/C=C/CCn1cc(CCO)nn1)[C@@]1(O)C(=O)N(Cc2ccc(N3CCCCC3=O)cc2)c2ccccc21
• InChI: InChI=1S/C30H35N5O4/c1-22(8-4-6-17-33-21-24(16-19-36)31-32-33)30(39)26-9-2-3-10-27(26)35(29(30)38)20-23-12-14-25(15-13-23)34-18-7-5-11-28(34)37/h2-4,8-10,12-15,21-22,36,39H,5-7,11,16-20H2,1H3/b8-4+/t22-,30+/m1/s1
• InChIKey: OMFAWHLAEFOINA-KWQTUTEGSA-N
• XLogP: 3.35
• TPSA: 111.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	3.35
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)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one?

The IUPAC name of (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one (CID 23817813) is (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one.

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

The canonical SMILES for (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one is C[C@H](/C=C/CCn1cc(CCO)nn1)[C@@]1(O)C(=O)N(Cc2ccc(N3CCCCC3=O)cc2)c2ccccc21.

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

The InChIKey is OMFAWHLAEFOINA-KWQTUTEGSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-22(8-4-6-17-33-21-24(16-19-36)31-32-33)30(39)26-9-2-3-10-27(26)35(29(30)38)20-23-12-14-25(15-13-23)34-18-7-5-11-28(34)37/h2-4,8-10,12-15,21-22,36,39H,5-7,11,16-20H2,1H3/b8-4+/t22-,30+/m1/s1.

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

(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one has a molecular weight of 529.64 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 23817813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).