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

C32H33N3O5 — CID 23874166

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

(E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-5-(2-oxo-3,4-dihydroquinolin-1-yl)-1H-indol-3-yl]hex-3-enamide (PubChem CID 23874166) has the molecular formula C32H33N3O5 and a molecular weight of 539.63 g/mol. Its IUPAC name is (E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-5-(2-oxo-3,4-dihydroquinolin-1-yl)-1H-indol-3-yl]hex-3-enamide.

Molecular Properties

• Compound Name: (E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-5-(2-oxo-3,4-dihydroquinolin-1-yl)-1H-indol-3-yl]hex-3-enamide
• PubChem CID: 23874166
• Molecular Formula: C32H33N3O5
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.24
• IUPAC Name: (E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-5-(2-oxo-3,4-dihydroquinolin-1-yl)-1H-indol-3-yl]hex-3-enamide
• SMILES: C[C@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@@]1(O)C(=O)Nc2ccc(N3C(=O)CCc4ccccc43)cc21
• InChI: InChI=1S/C32H33N3O5/c1-22(8-7-13-29(37)34(18-19-36)21-23-9-3-2-4-10-23)32(40)26-20-25(15-16-27(26)33-31(32)39)35-28-12-6-5-11-24(28)14-17-30(35)38/h2-12,15-16,20,22,36,40H,13-14,17-19,21H2,1H3,(H,33,39)/b8-7+/t22-,32+/m1/s1
• InChIKey: UFVICEZOHVNATF-ABWHESHSSA-N
• XLogP: 4.04
• TPSA: 110.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
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,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-5-(2-oxo-3,4-dihydroquinolin-1-yl)-1H-indol-3-yl]hex-3-enamide?

The IUPAC name of (E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-5-(2-oxo-3,4-dihydroquinolin-1-yl)-1H-indol-3-yl]hex-3-enamide (CID 23874166) is (E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-5-(2-oxo-3,4-dihydroquinolin-1-yl)-1H-indol-3-yl]hex-3-enamide.

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

The canonical SMILES for (E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-5-(2-oxo-3,4-dihydroquinolin-1-yl)-1H-indol-3-yl]hex-3-enamide is C[C@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@@]1(O)C(=O)Nc2ccc(N3C(=O)CCc4ccccc43)cc21.

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

The InChIKey is UFVICEZOHVNATF-ABWHESHSSA-N. The full InChI is InChI=1S/C32H33N3O5/c1-22(8-7-13-29(37)34(18-19-36)21-23-9-3-2-4-10-23)32(40)26-20-25(15-16-27(26)33-31(32)39)35-28-12-6-5-11-24(28)14-17-30(35)38/h2-12,15-16,20,22,36,40H,13-14,17-19,21H2,1H3,(H,33,39)/b8-7+/t22-,32+/m1/s1.

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

(E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-5-(2-oxo-3,4-dihydroquinolin-1-yl)-1H-indol-3-yl]hex-3-enamide has a molecular weight of 539.63 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-5-(2-oxo-3,4-dihydroquinolin-1-yl)-1H-indol-3-yl]hex-3-enamide is sourced from PubChem (CID 23874166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).