(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide

C35H39N3O5 — CID 23930147

About (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide

(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide (PubChem CID 23930147) has the molecular formula C35H39N3O5 and a molecular weight of 581.71 g/mol. Its IUPAC name is (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide.

Molecular Properties

• Compound Name: (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide
• PubChem CID: 23930147
• Molecular Formula: C35H39N3O5
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.29
• IUPAC Name: (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide
• SMILES: C[C@@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@]1(O)C(=O)N(Cc2ccc(N3CCCCC3=O)cc2)c2ccccc21
• InChI: InChI=1S/C35H39N3O5/c1-26(10-9-16-32(40)36(22-23-39)24-27-11-3-2-4-12-27)35(43)30-13-5-6-14-31(30)38(34(35)42)25-28-17-19-29(20-18-28)37-21-8-7-15-33(37)41/h2-6,9-14,17-20,26,39,43H,7-8,15-16,21-25H2,1H3/b10-9+/t26-,35+/m0/s1
• InChIKey: YHGNBHONLBDLTC-IDNBOLDUSA-N
• XLogP: 4.54
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	4.54
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 (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide?

The IUPAC name of (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide (CID 23930147) is (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide.

What is the SMILES notation for (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide?

The canonical SMILES for (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide is C[C@@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@]1(O)C(=O)N(Cc2ccc(N3CCCCC3=O)cc2)c2ccccc21.

What is the InChIKey of (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide?

The InChIKey is YHGNBHONLBDLTC-IDNBOLDUSA-N. The full InChI is InChI=1S/C35H39N3O5/c1-26(10-9-16-32(40)36(22-23-39)24-27-11-3-2-4-12-27)35(43)30-13-5-6-14-31(30)38(34(35)42)25-28-17-19-29(20-18-28)37-21-8-7-15-33(37)41/h2-6,9-14,17-20,26,39,43H,7-8,15-16,21-25H2,1H3/b10-9+/t26-,35+/m0/s1.

What are the key properties of (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide?

(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide has a molecular weight of 581.71 g/mol, XLogP of 4.54, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide is sourced from PubChem (CID 23930147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).